CID 761479

Way-313318

Structural Information

Molecular Formula

C₁₃H₁₀Cl₂N₄

SMILES

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

InChI

InChI=1S/C13H10Cl2N4/c14-9-4-3-6-11(13(9)15)16-8-19-12-7-2-1-5-10(12)17-18-19/h1-7,16H,8H2

InChIKey

CKZSPQIIOBZZRC-UHFFFAOYSA-N

Compound name

N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 292.02826 Da
Monoisotopic Mass: 4.2
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]+	293.03554	161.7
[M+Na]+	315.01748	174.0
[M-H]-	291.02098	165.1
[M+NH4]+	310.06208	177.2
[M+K]+	330.99142	166.2
[M+H-H2O]+	275.02552	152.6
[M+HCOO]-	337.02646	175.3
[M+CH3COO]-	351.04211	173.5
[M+Na-2H]-	313.00293	168.3
[M]+	292.02771	166.5
[M]-	292.02881	166.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.