CID 71757915

4-methoxy-3-(1-methyl-1h-pyrazol-3-yl)benzoic acid

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CN1C=CC(=N1)C2=C(C=CC(=C2)C(=O)O)OC
InChI
InChI=1S/C12H12N2O3/c1-14-6-5-10(13-14)9-7-8(12(15)16)3-4-11(9)17-2/h3-7H,1-2H3,(H,15,16)
InChIKey
NNGDBMBGLMHIEX-UHFFFAOYSA-N
Compound name
4-methoxy-3-(1-methylpyrazol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

232.0848 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 149.3
[M+Na]+ 255.074018 158.8
[M-H]- 231.077524 153.1
[M+NH4]+ 250.118623 165.9
[M+K]+ 271.047958 156.0
[M+H-H2O]+ 215.082060 141.6
[M+HCOO]- 277.083001 170.9
[M+CH3COO]- 291.098651 188.4
[M+Na-2H]- 253.059466 152.2
[M]+ 232.08425142 151.8
[M]- 232.08534858 151.8
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

patents stripe