CID 746939

1-(4-chlorobenzoyl)-1h-benzotriazole

Structural Information

Molecular Formula

C₁₃H₈ClN₃O

SMILES

C1=CC=C2C(=C1)N=NN2C(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C13H8ClN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H

InChIKey

BLJBQVQHDXUDTE-UHFFFAOYSA-N

Compound name

benzotriazol-1-yl-(4-chlorophenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 21
Patents: 257.03558 Da
Monoisotopic Mass: 3.3
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]+	258.04286	153.1
[M+Na]+	280.02480	170.3
[M+NH4]+	275.06940	161.8
[M+K]+	295.99874	163.9
[M-H]-	256.02830	156.4
[M+Na-2H]-	278.01025	162.9
[M]+	257.03503	156.9
[M]-	257.03613	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe