CID 67045

118-47-8

Structural Information

Molecular Formula
C10H8N2O6S
SMILES
C1C(=NN(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)
InChIKey
TYCNXOAPQGVAQU-UHFFFAOYSA-N
Compound name
5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

197
Patents

284.0103 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.01758 158.2
[M+Na]+ 306.99952 167.5
[M-H]- 283.00302 160.9
[M+NH4]+ 302.04412 172.0
[M+K]+ 322.97346 164.3
[M+H-H2O]+ 267.00756 152.1
[M+HCOO]- 329.00850 171.9
[M+CH3COO]- 343.02415 189.0
[M+Na-2H]- 304.98497 159.4
[M]+ 284.00975 160.7
[M]- 284.01085 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe