CID 111920

Dtxsid10887607

Structural Information

Molecular Formula
C18H16N4O9S2
SMILES
CC1=C(C=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/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,16H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)
InChIKey
IWRNXXGBYMSDNZ-UHFFFAOYSA-N
Compound name
2-[[3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-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

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.04314 209.8
[M+Na]+ 519.02508 216.7
[M-H]- 495.02858 216.3
[M+NH4]+ 514.06968 214.5
[M+K]+ 534.99902 212.5
[M+H-H2O]+ 479.03312 202.4
[M+HCOO]- 541.03406 219.2
[M+CH3COO]- 555.04971 236.3
[M+Na-2H]- 517.01053 212.3
[M]+ 496.03531 216.1
[M]- 496.03641 216.1
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.