CID 3473257

3-(2-methylphenyl)-1-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC1=CC=CC=C1C2=NN(C=C2C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O2/c1-12-7-5-6-10-14(12)16-15(17(20)21)11-19(18-16)13-8-3-2-4-9-13/h2-11H,1H3,(H,20,21)
InChIKey
TXZZVNJBDDMPDJ-UHFFFAOYSA-N
Compound name
3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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]+ 279.11281 163.4
[M+Na]+ 301.09475 172.0
[M-H]- 277.09825 170.0
[M+NH4]+ 296.13935 177.5
[M+K]+ 317.06869 166.8
[M+H-H2O]+ 261.10279 154.2
[M+HCOO]- 323.10373 184.3
[M+CH3COO]- 337.11938 175.1
[M+Na-2H]- 299.08020 165.8
[M]+ 278.10498 163.5
[M]- 278.10608 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.