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: 195
Patents: 284.0103 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	285.01758	160.0
[M+Na]+	306.99952	169.1
[M+NH4]+	302.04412	163.8
[M+K]+	322.97346	167.5
[M-H]-	283.00302	157.8
[M+Na-2H]-	304.98497	162.7
[M]+	284.00975	160.6
[M]-	284.01085	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe