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

139
Patents

232.0848 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 149.6
[M+Na]+ 255.074018 158.1
[M-H]- 231.077524 152.9
[M+NH4]+ 250.118623 165.8
[M+K]+ 271.047958 155.3
[M+H-H2O]+ 215.082060 141.5
[M+HCOO]- 277.083001 171.1
[M+CH3COO]- 291.098651 187.1
[M+Na-2H]- 253.059466 153.1
[M]+ 232.08425142 151.6
[M]- 232.08534858 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