CID 2513400

1-(4-methylphenyl)-3-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C17H14N2O2/c1-12-7-9-14(10-8-12)19-11-15(17(20)21)16(18-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
InChIKey
LNXXVLMXQUWUNK-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

278.10553 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.112806 163.4
[M+Na]+ 301.094748 172.0
[M-H]- 277.098254 170.0
[M+NH4]+ 296.139353 177.5
[M+K]+ 317.068688 166.8
[M+H-H2O]+ 261.102790 154.2
[M+HCOO]- 323.103731 184.3
[M+CH3COO]- 337.119381 175.1
[M+Na-2H]- 299.080196 165.8
[M]+ 278.10498142 163.5
[M]- 278.10607858 163.5
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.