PubChemLite - (2e)-2-[(2e)-2-[2-chloro-3-[(z)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;iodide (C36H44ClN2)

Structural Information

Molecular Formula

SMILES

CCCN\1C2=CC=CC=C2C(/C1=C\C=C\3/CCCC(=C3Cl)/C=C/C4=[N+](C5=CC=CC=C5C4(C)C)CCC)(C)C

InChI

InChI=1S/C36H44ClN2/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2/h9-12,16-23H,7-8,13-15,24-25H2,1-6H3/q+1

InChIKey

MMSREVPDKSWDLN-UHFFFAOYSA-N

Compound name

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	540.32658	247.8
[M+Na]+	562.30852	255.6
[M-H]-	538.31202	255.7
[M+NH4]+	557.35312	260.9
[M+K]+	578.28246	237.6
[M+H-H2O]+	522.31656	238.9
[M+HCOO]-	584.31750	255.1
[M+CH3COO]-	598.33315	244.5
[M+Na-2H]-	560.29397	240.7
[M]+	539.31875	249.2
[M]-	539.31985	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.32658

247.8

[M+Na]+

562.30852

255.6

[M-H]-

538.31202

255.7

[M+NH4]+

557.35312

260.9

[M+K]+

578.28246

237.6

[M+H-H2O]+

522.31656

238.9

[M+HCOO]-

584.31750

255.1

[M+CH3COO]-

598.33315

244.5

[M+Na-2H]-

560.29397

240.7

[M]+

539.31875

249.2

[M]-

539.31985

249.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2e)-2-[(2e)-2-[2-chloro-3-[(z)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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