CID 28974046

1-(2-methoxy-5-methylphenyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CC1=CC(=C(C=C1)OC)N2C=CC(=N2)C(=O)O
InChI
InChI=1S/C12H12N2O3/c1-8-3-4-11(17-2)10(7-8)14-6-5-9(13-14)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKey
PHXPHNJWLWDHLM-UHFFFAOYSA-N
Compound name
1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 149.3
[M+Na]+ 255.07402 158.8
[M-H]- 231.07752 153.1
[M+NH4]+ 250.11862 165.9
[M+K]+ 271.04796 156.0
[M+H-H2O]+ 215.08206 141.6
[M+HCOO]- 277.08300 170.9
[M+CH3COO]- 291.09865 188.4
[M+Na-2H]- 253.05947 152.2
[M]+ 232.08425 151.8
[M]- 232.08535 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

No patent data available for this compound.