CID 3018276

71849-96-2

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₆S

SMILES

C1C(=NN(C1=O)CC2=CC=C(C=C2)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C11H10N2O6S/c14-10-5-9(11(15)16)12-13(10)6-7-1-3-8(4-2-7)20(17,18)19/h1-4H,5-6H2,(H,15,16)(H,17,18,19)

InChIKey

JVQOIEZICVLIPO-UHFFFAOYSA-N

Compound name

5-oxo-1-[(4-sulfophenyl)methyl]-4H-pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 298.02597 Da
Monoisotopic Mass: -0.4
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]+	299.033246	162.5
[M+Na]+	321.015188	171.4
[M-H]-	297.018694	165.0
[M+NH4]+	316.059793	175.7
[M+K]+	336.989128	167.9
[M+H-H2O]+	281.023230	156.2
[M+HCOO]-	343.024171	175.9
[M+CH3COO]-	357.039821	192.0
[M+Na-2H]-	319.000636	163.3
[M]+	298.02542142	165.3
[M]-	298.02651858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe