CID 1478012

4-(3,4-dimethoxyphenyl)-1-phenyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C18H16N2O4
SMILES
COC1=C(C=C(C=C1)C2=CN(N=C2C(=O)O)C3=CC=CC=C3)OC
InChI
InChI=1S/C18H16N2O4/c1-23-15-9-8-12(10-16(15)24-2)14-11-20(19-17(14)18(21)22)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,22)
InChIKey
MSYZXDXEOGMMEE-UHFFFAOYSA-N
Compound name
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

324.111 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 173.7
[M+Na]+ 347.100218 182.3
[M-H]- 323.103724 180.5
[M+NH4]+ 342.144823 185.9
[M+K]+ 363.074158 178.3
[M+H-H2O]+ 307.108260 164.1
[M+HCOO]- 369.109201 194.5
[M+CH3COO]- 383.124851 205.7
[M+Na-2H]- 345.085666 175.0
[M]+ 324.11045142 177.3
[M]- 324.11154858 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.