CID 163360302

72812-20-5

Structural Information

Molecular Formula
C17H14N4O6S
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C17H14N4O6S/c1-10-15(16(22)21(20-10)11-5-3-2-4-6-11)19-18-14-9-12(28(25,26)27)7-8-13(14)17(23)24/h2-9,20H,1H3,(H,23,24)(H,25,26,27)
InChIKey
GOVFMPYGIJBKSX-UHFFFAOYSA-N
Compound name
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.06342 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07070 189.9
[M+Na]+ 425.05264 198.5
[M-H]- 401.05614 197.5
[M+NH4]+ 420.09724 198.7
[M+K]+ 441.02658 193.7
[M+H-H2O]+ 385.06068 181.2
[M+HCOO]- 447.06162 207.4
[M+CH3COO]- 461.07727 220.1
[M+Na-2H]- 423.03809 192.0
[M]+ 402.06287 193.8
[M]- 402.06397 193.8
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.