CID 117757

26192-76-7

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O₂

SMILES

C1CN(N=C1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H13ClN2O2/c17-13-5-1-11(2-6-13)15-9-10-19(18-15)14-7-3-12(4-8-14)16(20)21/h1-8H,9-10H2,(H,20,21)

InChIKey

NNPXVOKLLUQZCH-UHFFFAOYSA-N

Compound name

4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 300.06656 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.073836	166.8
[M+Na]+	323.055778	175.6
[M-H]-	299.059284	172.9
[M+NH4]+	318.100383	180.8
[M+K]+	339.029718	169.2
[M+H-H2O]+	283.063820	158.0
[M+HCOO]-	345.064761	181.9
[M+CH3COO]-	359.080411	177.9
[M+Na-2H]-	321.041226	168.2
[M]+	300.06601142	167.3
[M]-	300.06710858	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe