PubChemLite - 3-ethyl-2-[3-[3-[(3-ethyl-3h-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzothiazolium iodide (C30H33N2S2)

Structural Information

Molecular Formula

SMILES

CCN\1C2=CC=CC=C2S/C1=C\C3=C/C(=C/C=C/C4=[N+](C5=CC=CC=C5S4)CC)/CC(C3)(C)C

InChI

InChI=1S/C30H33N2S2/c1-5-31-24-13-7-9-15-26(24)33-28(31)17-11-12-22-18-23(21-30(3,4)20-22)19-29-32(6-2)25-14-8-10-16-27(25)34-29/h7-19H,5-6,20-21H2,1-4H3/q+1

InChIKey

UPHNKQRMKXGMAV-UHFFFAOYSA-N

Compound name

(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole

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]+	486.21581	221.5
[M+Na]+	508.19775	231.0
[M-H]-	484.20125	230.1
[M+NH4]+	503.24235	235.4
[M+K]+	524.17169	215.2
[M+H-H2O]+	468.20579	216.3
[M+HCOO]-	530.20673	228.3
[M+CH3COO]-	544.22238	229.0
[M+Na-2H]-	506.18320	217.8
[M]+	485.20798	223.7
[M]-	485.20908	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.21581

221.5

[M+Na]+

508.19775

231.0

[M-H]-

484.20125

230.1

[M+NH4]+

503.24235

235.4

[M+K]+

524.17169

215.2

[M+H-H2O]+

468.20579

216.3

[M+HCOO]-

530.20673

228.3

[M+CH3COO]-

544.22238

229.0

[M+Na-2H]-

506.18320

217.8

[M]+

485.20798

223.7

[M]-

485.20908

223.7

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

3-ethyl-2-[3-[3-[(3-ethyl-3h-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzothiazolium iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe