PubChemLite - 3071-70-3 (C25H25N2S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2SC1=CC=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC

InChI

InChI=1S/C25H25N2S2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+1

InChIKey

UMTQICYFVVKJFV-UHFFFAOYSA-N

Compound name

3-ethyl-2-[7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-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]+	418.15318	204.2
[M+Na]+	440.13512	214.8
[M-H]-	416.13862	210.5
[M+NH4]+	435.17972	219.3
[M+K]+	456.10906	199.1
[M+H-H2O]+	400.14316	200.1
[M+HCOO]-	462.14410	214.3
[M+CH3COO]-	476.15975	215.0
[M+Na-2H]-	438.12057	202.0
[M]+	417.14535	208.1
[M]-	417.14645	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.15318

204.2

[M+Na]+

440.13512

214.8

[M-H]-

416.13862

210.5

[M+NH4]+

435.17972

219.3

[M+K]+

456.10906

199.1

[M+H-H2O]+

400.14316

200.1

[M+HCOO]-

462.14410

214.3

[M+CH3COO]-

476.15975

215.0

[M+Na-2H]-

438.12057

202.0

[M]+

417.14535

208.1

[M]-

417.14645

208.1

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

3071-70-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe