CID 43565362

1105039-93-7

Structural Information

Molecular Formula
C12H12N2O3
SMILES
COC1=CC=C(C=C1)CN2C=C(C=N2)C(=O)O
InChI
InChI=1S/C12H12N2O3/c1-17-11-4-2-9(3-5-11)7-14-8-10(6-13-14)12(15)16/h2-6,8H,7H2,1H3,(H,15,16)
InChIKey
JMWJJDKQQMMJRG-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

232.0848 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 149.6
[M+Na]+ 255.07402 158.1
[M-H]- 231.07752 152.9
[M+NH4]+ 250.11862 165.8
[M+K]+ 271.04796 155.3
[M+H-H2O]+ 215.08206 141.5
[M+HCOO]- 277.08300 171.1
[M+CH3COO]- 291.09865 187.1
[M+Na-2H]- 253.05947 153.1
[M]+ 232.08425 151.6
[M]- 232.08535 151.6
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

patents stripe