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 166.6
[M+Na]+ 335.03082 176.0
[M-H]- 311.03432 168.3
[M+NH4]+ 330.07542 178.9
[M+K]+ 351.00476 172.0
[M+H-H2O]+ 295.03886 160.5
[M+HCOO]- 357.03980 179.3
[M+CH3COO]- 371.05545 194.5
[M+Na-2H]- 333.01627 166.8
[M]+ 312.04105 170.4
[M]- 312.04215 170.4
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.