CID 19397

3689-77-8

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂N₃

SMILES

C1=CC=C2C(=C1)NC(=N2)CN(CCCl)CCCl

InChI

InChI=1S/C12H15Cl2N3/c13-5-7-17(8-6-14)9-12-15-10-3-1-2-4-11(10)16-12/h1-4H,5-9H2,(H,15,16)

InChIKey

KVXVTSPBGSEDER-UHFFFAOYSA-N

Compound name

N-(1H-benzimidazol-2-ylmethyl)-2-chloro-N-(2-chloroethyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 271.0643 Da
Monoisotopic Mass: 2.8
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]+	272.07158	158.9
[M+Na]+	294.05352	168.1
[M-H]-	270.05702	159.6
[M+NH4]+	289.09812	176.4
[M+K]+	310.02746	161.7
[M+H-H2O]+	254.06156	151.5
[M+HCOO]-	316.06250	171.9
[M+CH3COO]-	330.07815	197.8
[M+Na-2H]-	292.03897	164.0
[M]+	271.06375	163.7
[M]-	271.06485	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe