CID 882240

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

324.111 Da
Monoisotopic Mass

3.0
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

patents stripe