CID 14613

Lonin 3

Structural Information

Molecular Formula

C₁₂H₁₆Cl₂N₂O

SMILES

CC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl

InChI

InChI=1S/C12H16Cl2N2O/c1-10(17)15-11-2-4-12(5-3-11)16(8-6-13)9-7-14/h2-5H,6-9H2,1H3,(H,15,17)

InChIKey

KKJPUHZODXVLPP-UHFFFAOYSA-N

Compound name

N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 9
Patents: 274.06396 Da
Monoisotopic Mass: 2.2
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]+	275.07124	160.4
[M+Na]+	297.05318	172.3
[M+NH4]+	292.09778	168.6
[M+K]+	313.02712	164.6
[M-H]-	273.05668	163.3
[M+Na-2H]-	295.03863	166.7
[M]+	274.06341	163.4
[M]-	274.06451	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe