CID 91319378

4-(3-benzyl-5-hydroxy-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C17H14N2O3
SMILES
C1=CC=C(C=C1)CC2=CC(=O)N(N2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H14N2O3/c20-16-11-14(10-12-4-2-1-3-5-12)18-19(16)15-8-6-13(7-9-15)17(21)22/h1-9,11,18H,10H2,(H,21,22)
InChIKey
JZVICCLVBRZKKA-UHFFFAOYSA-N
Compound name
4-(5-benzyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

294.10043 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10771 166.2
[M+Na]+ 317.08965 174.4
[M-H]- 293.09315 171.5
[M+NH4]+ 312.13425 178.7
[M+K]+ 333.06359 168.4
[M+H-H2O]+ 277.09769 157.1
[M+HCOO]- 339.09863 185.9
[M+CH3COO]- 353.11428 177.1
[M+Na-2H]- 315.07510 168.2
[M]+ 294.09988 165.2
[M]- 294.10098 165.2
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

patents stripe