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]+ 497.043136 209.8
[M+Na]+ 519.025078 216.7
[M-H]- 495.028584 216.3
[M+NH4]+ 514.069683 214.5
[M+K]+ 534.999018 212.5
[M+H-H2O]+ 479.033120 202.4
[M+HCOO]- 541.034061 219.2
[M+CH3COO]- 555.049711 236.3
[M+Na-2H]- 517.010526 212.3
[M]+ 496.03531142 216.1
[M]- 496.03640858 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.