PubChemLite - Dtxsid10864993 (C18H15N5O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4C(=NNC4=O)C)S(=O)(=O)O

InChI

InChI=1S/C18H15N5O4S2/c1-9-3-8-13-15(16(9)29(25,26)27)28-18(19-13)11-4-6-12(7-5-11)21-22-14-10(2)20-23-17(14)24/h3-8,14H,1-2H3,(H,23,24)(H,25,26,27)

InChIKey

CGCUWFUGMNRIDL-UHFFFAOYSA-N

Compound name

6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-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]+	430.06383	199.7
[M+Na]+	452.04577	211.7
[M-H]-	428.04927	208.7
[M+NH4]+	447.09037	211.0
[M+K]+	468.01971	205.0
[M+H-H2O]+	412.05381	193.3
[M+HCOO]-	474.05475	213.4
[M+CH3COO]-	488.07040	209.8
[M+Na-2H]-	450.03122	201.1
[M]+	429.05600	206.5
[M]-	429.05710	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.06383

199.7

[M+Na]+

452.04577

211.7

[M-H]-

428.04927

208.7

[M+NH4]+

447.09037

211.0

[M+K]+

468.01971

205.0

[M+H-H2O]+

412.05381

193.3

[M+HCOO]-

474.05475

213.4

[M+CH3COO]-

488.07040

209.8

[M+Na-2H]-

450.03122

201.1

[M]+

429.05600

206.5

[M]-

429.05710

206.5

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

Dtxsid10864993

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe