PubChemLite - 193687-61-5 (C31H34ClN2)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CC=C5N4C)(C)C)/CC3)Cl)C)C

InChI

InChI=1S/C31H34ClN2/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6/h7-14,17-20H,15-16H2,1-6H3/q+1

InChIKey

MXPJNKUYLFSVGS-UHFFFAOYSA-N

Compound name

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole

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]+	470.24834	226.4
[M+Na]+	492.23028	237.5
[M-H]-	468.23378	236.4
[M+NH4]+	487.27488	244.6
[M+K]+	508.20422	220.6
[M+H-H2O]+	452.23832	220.2
[M+HCOO]-	514.23926	238.1
[M+CH3COO]-	528.25491	230.0
[M+Na-2H]-	490.21573	220.3
[M]+	469.24051	228.8
[M]-	469.24161	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.24834

226.4

[M+Na]+

492.23028

237.5

[M-H]-

468.23378

236.4

[M+NH4]+

487.27488

244.6

[M+K]+

508.20422

220.6

[M+H-H2O]+

452.23832

220.2

[M+HCOO]-

514.23926

238.1

[M+CH3COO]-

528.25491

230.0

[M+Na-2H]-

490.21573

220.3

[M]+

469.24051

228.8

[M]-

469.24161

228.8

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

193687-61-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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