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]+ 295.107706 166.2
[M+Na]+ 317.089648 174.4
[M-H]- 293.093154 171.5
[M+NH4]+ 312.134253 178.7
[M+K]+ 333.063588 168.4
[M+H-H2O]+ 277.097690 157.1
[M+HCOO]- 339.098631 185.9
[M+CH3COO]- 353.114281 177.1
[M+Na-2H]- 315.075096 168.2
[M]+ 294.09988142 165.2
[M]- 294.10097858 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