CID 728552

62001-32-5

Structural Information

Molecular Formula

C₁₃H₁₁ClN₄

SMILES

C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)Cl

InChI

InChI=1S/C13H11ClN4/c14-10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2

InChIKey

PHAXIVPIOCGFIQ-UHFFFAOYSA-N

Compound name

N-(benzotriazol-1-ylmethyl)-4-chloroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 8
Patents: 258.06723 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]+	259.07451	154.7
[M+Na]+	281.05645	165.9
[M-H]-	257.05995	158.7
[M+NH4]+	276.10105	170.9
[M+K]+	297.03039	159.1
[M+H-H2O]+	241.06449	145.3
[M+HCOO]-	303.06543	173.6
[M+CH3COO]-	317.08108	167.1
[M+Na-2H]-	279.04190	163.0
[M]+	258.06668	158.0
[M]-	258.06778	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe