CID 3000747

P-[5-hydroxy-4-(2-mercapto-5-benzimidazolylazo)-3-methyl-1-pyrazolyl]benzenesulfonic acid

Structural Information

Molecular Formula
C17H14N6O4S2
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC4=C(C=C3)NC(=S)N4
InChI
InChI=1S/C17H14N6O4S2/c1-9-15(21-20-10-2-7-13-14(8-10)19-17(28)18-13)16(24)23(22-9)11-3-5-12(6-4-11)29(25,26)27/h2-8,22H,1H3,(H2,18,19,28)(H,25,26,27)
InChIKey
YQKOULLSMDCLDK-UHFFFAOYSA-N
Compound name
4-[5-methyl-3-oxo-4-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0518 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05908 198.4
[M+Na]+ 453.04102 211.1
[M-H]- 429.04452 204.2
[M+NH4]+ 448.08562 207.0
[M+K]+ 469.01496 202.0
[M+H-H2O]+ 413.04906 192.5
[M+HCOO]- 475.05000 209.8
[M+CH3COO]- 489.06565 207.5
[M+Na-2H]- 451.02647 200.3
[M]+ 430.05125 202.5
[M]- 430.05235 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.