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]+ 325.11828 173.7
[M+Na]+ 347.10022 182.3
[M-H]- 323.10372 180.5
[M+NH4]+ 342.14482 185.9
[M+K]+ 363.07416 178.3
[M+H-H2O]+ 307.10826 164.1
[M+HCOO]- 369.10920 194.5
[M+CH3COO]- 383.12485 205.7
[M+Na-2H]- 345.08567 175.0
[M]+ 324.11045 177.3
[M]- 324.11155 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.