CID 2776474

4-(1h-pyrazol-1-yl)benzoyl chloride

Structural Information

Molecular Formula

C₁₀H₇ClN₂O

SMILES

C1=CN(N=C1)C2=CC=C(C=C2)C(=O)Cl

InChI

InChI=1S/C10H7ClN2O/c11-10(14)8-2-4-9(5-3-8)13-7-1-6-12-13/h1-7H

InChIKey

UHDHZXQMHIQHSO-UHFFFAOYSA-N

Compound name

4-pyrazol-1-ylbenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 206.02469 Da
Monoisotopic Mass: 2.7
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]+	207.031966	140.7
[M+Na]+	229.013908	150.6
[M-H]-	205.017414	145.0
[M+NH4]+	224.058513	159.3
[M+K]+	244.987848	146.2
[M+H-H2O]+	189.021950	133.0
[M+HCOO]-	251.022891	159.2
[M+CH3COO]-	265.038541	154.1
[M+Na-2H]-	226.999356	145.8
[M]+	206.02414142	142.5
[M]-	206.02523858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe