CID 90462

24310-41-6

Structural Information

Molecular Formula

C₈H₆ClN₃O

SMILES

C1=CC=C2C(=C1)C(=O)N(N=N2)CCl

InChI

InChI=1S/C8H6ClN3O/c9-5-12-8(13)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2

InChIKey

DIBUQPIFKGWZDT-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-1,2,3-benzotriazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 195.01994 Da
Monoisotopic Mass: 1.5
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]+	196.02722	135.9
[M+Na]+	218.00916	152.5
[M+NH4]+	213.05376	144.5
[M+K]+	233.98310	144.7
[M-H]-	194.01266	137.3
[M+Na-2H]-	215.99461	144.2
[M]+	195.01939	139.0
[M]-	195.02049	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe