CID 622363

4-(3-phenyl-4,5-dihydro-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C16H14N2O2
SMILES
C1CN(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H14N2O2/c19-16(20)13-6-8-14(9-7-13)18-11-10-15(17-18)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKey
LAPVFTFXZOTVLT-UHFFFAOYSA-N
Compound name
4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

266.10553 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11281 161.5
[M+Na]+ 289.09475 175.6
[M+NH4]+ 284.13935 169.1
[M+K]+ 305.06869 170.4
[M-H]- 265.09825 165.8
[M+Na-2H]- 287.08020 170.7
[M]+ 266.10498 164.6
[M]- 266.10608 164.6
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