CID 80332

6201-75-8

Structural Information

Molecular Formula
C17H14N2O9S2
SMILES
CC1=NN(C(=O)C1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)C3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C17H14N2O9S2/c1-9-6-16(21)19(18-9)13-8-11(30(26,27)28)3-5-15(13)29(24,25)10-2-4-14(20)12(7-10)17(22)23/h2-5,7-8,20H,6H2,1H3,(H,22,23)(H,26,27,28)
InChIKey
SQFSKKWFISMBPH-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-sulfophenyl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.01407 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.02135 199.0
[M+Na]+ 477.00329 206.7
[M-H]- 453.00679 203.1
[M+NH4]+ 472.04789 204.7
[M+K]+ 492.97723 201.8
[M+H-H2O]+ 437.01133 192.9
[M+HCOO]- 499.01227 204.2
[M+CH3COO]- 513.02792 218.7
[M+Na-2H]- 474.98874 199.6
[M]+ 454.01352 203.7
[M]- 454.01462 203.7
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

patents stripe