PubChemLite - Dtxsid50883628 (C30H27N2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)C)SC5=C1C6=CC=CC=C6C=C5

InChI

InChI=1S/C30H27N2S2/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28/h6-19H,4-5H2,1-3H3/q+1

InChIKey

CDUZMYHPBLVJHK-UHFFFAOYSA-N

Compound name

1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-methylprop-2-enylidene]benzo[e][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]+	480.16884	218.6
[M+Na]+	502.15078	230.1
[M-H]-	478.15428	227.0
[M+NH4]+	497.19538	232.7
[M+K]+	518.12472	214.9
[M+H-H2O]+	462.15882	214.2
[M+HCOO]-	524.15976	226.4
[M+CH3COO]-	538.17541	226.9
[M+Na-2H]-	500.13623	218.6
[M]+	479.16101	224.9
[M]-	479.16211	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.16884

218.6

[M+Na]+

502.15078

230.1

[M-H]-

478.15428

227.0

[M+NH4]+

497.19538

232.7

[M+K]+

518.12472

214.9

[M+H-H2O]+

462.15882

214.2

[M+HCOO]-

524.15976

226.4

[M+CH3COO]-

538.17541

226.9

[M+Na-2H]-

500.13623

218.6

[M]+

479.16101

224.9

[M]-

479.16211

224.9

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

Dtxsid50883628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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