CID 882303

380910-52-1

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O2/c1-12-7-9-13(10-8-12)16-15(17(20)21)11-19(18-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)
InChIKey
JQKBZECDRHDIIL-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

patents stripe