PubChemLite - Einecs 265-374-1 (C23H25N2O6S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=[N+]2CCCS(=O)(=O)O)/C=C\3/N(C4=CC=CC=C4S3)CCCS(=O)(=O)O

InChI

InChI=1S/C23H24N2O6S3/c26-33(27,28)15-5-13-24-19(12-11-18-7-1-2-8-20(18)24)17-23-25(14-6-16-34(29,30)31)21-9-3-4-10-22(21)32-23/h1-4,7-12,17H,5-6,13-16H2,(H-,26,27,28,29,30,31)/p+1

InChIKey

KPMOTKVHMBUWQP-UHFFFAOYSA-O

Compound name

3-[(2Z)-2-[[1-(3-sulfopropyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic 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]+	522.09474	218.6
[M+Na]+	544.07668	224.4
[M-H]-	520.08018	219.8
[M+NH4]+	539.12128	224.4
[M+K]+	560.05062	210.6
[M+H-H2O]+	504.08472	215.5
[M+HCOO]-	566.08566	217.0
[M+CH3COO]-	580.10131	223.6
[M+Na-2H]-	542.06213	225.7
[M]+	521.08691	221.4
[M]-	521.08801	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.09474

218.6

[M+Na]+

544.07668

224.4

[M-H]-

520.08018

219.8

[M+NH4]+

539.12128

224.4

[M+K]+

560.05062

210.6

[M+H-H2O]+

504.08472

215.5

[M+HCOO]-

566.08566

217.0

[M+CH3COO]-

580.10131

223.6

[M+Na-2H]-

542.06213

225.7

[M]+

521.08691

221.4

[M]-

521.08801

221.4

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

Einecs 265-374-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe