CID 2566102

1-benzyl-3-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C17H14N2O2
SMILES
C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C17H14N2O2/c20-17(21)15-12-19(11-13-7-3-1-4-8-13)18-16(15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,20,21)
InChIKey
NUMFTJJYFCUIDI-UHFFFAOYSA-N
Compound name
1-benzyl-3-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

14
Patents

278.10553 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.112806 163.3
[M+Na]+ 301.094748 171.0
[M-H]- 277.098254 169.5
[M+NH4]+ 296.139353 177.0
[M+K]+ 317.068688 165.7
[M+H-H2O]+ 261.102790 153.8
[M+HCOO]- 323.103731 184.2
[M+CH3COO]- 337.119381 174.6
[M+Na-2H]- 299.080196 166.4
[M]+ 278.10498142 163.0
[M]- 278.10607858 163.0
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