CID 3074082

155144-45-9

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₄S

SMILES

CN(C1=CC=CC=C1)S(=O)(=O)C2=C(C=NN2)C(=O)O

InChI

InChI=1S/C11H11N3O4S/c1-14(8-5-3-2-4-6-8)19(17,18)10-9(11(15)16)7-12-13-10/h2-7H,1H3,(H,12,13)(H,15,16)

InChIKey

MVYRKTZRJFFMMV-UHFFFAOYSA-N

Compound name

5-[methyl(phenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.04703 Da
Monoisotopic Mass: 0.8
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]+	282.054306	160.0
[M+Na]+	304.036248	167.7
[M-H]-	280.039754	163.7
[M+NH4]+	299.080853	174.0
[M+K]+	320.010188	164.6
[M+H-H2O]+	264.044290	152.7
[M+HCOO]-	326.045231	175.7
[M+CH3COO]-	340.060881	193.7
[M+Na-2H]-	302.021696	162.6
[M]+	281.04648142	161.7
[M]-	281.04757858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.