CID 2708

Chlorambucil

Structural Information

Molecular Formula

C₁₄H₁₉Cl₂NO₂

SMILES

C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

InChIKey

JCKYGMPEJWAADB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4640
References: 59363
Patents: 303.07928 Da
Monoisotopic Mass: 1.7
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]+	304.08656	167.9
[M+Na]+	326.06850	174.2
[M-H]-	302.07200	170.2
[M+NH4]+	321.11310	184.0
[M+K]+	342.04244	168.8
[M+H-H2O]+	286.07654	162.7
[M+HCOO]-	348.07748	181.0
[M+CH3COO]-	362.09313	205.3
[M+Na-2H]-	324.05395	169.4
[M]+	303.07873	173.4
[M]-	303.07983	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe