CID 23198

Norchlorambucil

Structural Information

Molecular Formula

C₁₃H₁₇Cl₂NO₂

SMILES

C1=CC(=CC=C1CCC(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C13H17Cl2NO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-2,4-5H,3,6-10H2,(H,17,18)

InChIKey

CXUFBRINAAJGEB-UHFFFAOYSA-N

Compound name

3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 289.06363 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]+	290.07091	163.1
[M+Na]+	312.05285	175.1
[M+NH4]+	307.09745	170.8
[M+K]+	328.02679	167.6
[M-H]-	288.05635	164.8
[M+Na-2H]-	310.03830	168.5
[M]+	289.06308	165.7
[M]-	289.06418	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe