CID 163349

82933-88-8

Structural Information

Molecular Formula
C18H16N4O9S2
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)O)N2C(=O)C(=C(N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C18H16N4O9S2/c1-9-5-11(7-13(6-9)33(29,30)31)22-17(23)16(10(2)21-22)20-19-15-8-12(32(26,27)28)3-4-14(15)18(24)25/h3-8,21H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)
InChIKey
OVMMEPRAAWXPKU-UHFFFAOYSA-N
Compound name
2-[[5-methyl-2-(3-methyl-5-sulfophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.03586 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.04314 210.3
[M+Na]+ 519.02508 217.5
[M+NH4]+ 514.06968 210.4
[M+K]+ 534.99902 215.9
[M-H]- 495.02858 209.2
[M+Na-2H]- 517.01053 213.3
[M]+ 496.03531 211.3
[M]- 496.03641 211.3
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.