PubChemLite - Dtxsid2066983 (C24H23N2O4S2)

Structural Information

Molecular Formula

SMILES

CC(=CC1=[N+](C2=CC=CC=C2S1)CCC(=O)O)C=C3N(C4=CC=CC=C4S3)CCC(=O)O

InChI

InChI=1S/C24H22N2O4S2/c1-16(14-21-25(12-10-23(27)28)17-6-2-4-8-19(17)31-21)15-22-26(13-11-24(29)30)18-7-3-5-9-20(18)32-22/h2-9,14-15H,10-13H2,1H3,(H-,27,28,29,30)/p+1

InChIKey

AGZABEYUDPBTMR-UHFFFAOYSA-O

Compound name

3-[2-[3-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propanoic acid

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]+	468.11720	211.0
[M+Na]+	490.09914	217.5
[M-H]-	466.10264	214.6
[M+NH4]+	485.14374	221.4
[M+K]+	506.07308	204.9
[M+H-H2O]+	450.10718	208.2
[M+HCOO]-	512.10812	215.8
[M+CH3COO]-	526.12377	218.8
[M+Na-2H]-	488.08459	208.6
[M]+	467.10937	215.0
[M]-	467.11047	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.11720

211.0

[M+Na]+

490.09914

217.5

[M-H]-

466.10264

214.6

[M+NH4]+

485.14374

221.4

[M+K]+

506.07308

204.9

[M+H-H2O]+

450.10718

208.2

[M+HCOO]-

512.10812

215.8

[M+CH3COO]-

526.12377

218.8

[M+Na-2H]-

488.08459

208.6

[M]+

467.10937

215.0

[M]-

467.11047

215.0

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

Dtxsid2066983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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