CID 51056306

5-(4-methoxy-3-sulfophenyl)-3-methyl-1h-pyrazole-4-carboxylic acid hydrate

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₆S

SMILES

CC1=C(C(=NN1)C2=CC(=C(C=C2)OC)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C12H12N2O6S/c1-6-10(12(15)16)11(14-13-6)7-3-4-8(20-2)9(5-7)21(17,18)19/h3-5H,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)

InChIKey

JQUQPMVXJUREBO-UHFFFAOYSA-N

Compound name

3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 312.0416 Da
Monoisotopic Mass: 0.5
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]+	313.048876	166.6
[M+Na]+	335.030818	176.0
[M-H]-	311.034324	168.3
[M+NH4]+	330.075423	178.9
[M+K]+	351.004758	172.0
[M+H-H2O]+	295.038860	160.5
[M+HCOO]-	357.039801	179.3
[M+CH3COO]-	371.055451	194.5
[M+Na-2H]-	333.016266	166.8
[M]+	312.04105142	170.4
[M]-	312.04214858	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.