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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04888 168.9
[M+Na]+ 335.03082 178.3
[M+NH4]+ 330.07542 172.4
[M+K]+ 351.00476 176.6
[M-H]- 311.03432 166.7
[M+Na-2H]- 333.01627 171.3
[M]+ 312.04105 169.6
[M]- 312.04215 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.