CID 73456742

18756-42-8

Structural Information

Molecular Formula
C17H14N4O6S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C3=CC=C(C=C3)SS(=O)(=O)O
InChI
InChI=1S/C17H14N4O6S2/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28-29(25,26)27/h2-9,15H,1H3,(H,23,24)(H,25,26,27)
InChIKey
OJFJQOPCFLFKRD-UHFFFAOYSA-N
Compound name
2-[[3-methyl-5-oxo-1-(4-sulfosulfanylphenyl)-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.03546 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.04274 197.7
[M+Na]+ 457.02468 205.6
[M-H]- 433.02818 205.4
[M+NH4]+ 452.06928 206.0
[M+K]+ 472.99862 200.1
[M+H-H2O]+ 417.03272 189.5
[M+HCOO]- 479.03366 210.0
[M+CH3COO]- 493.04931 226.2
[M+Na-2H]- 455.01013 198.8
[M]+ 434.03491 202.9
[M]- 434.03601 202.9
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.