CID 19389

Aminochlorambucil

Structural Information

Molecular Formula

C₁₄H₂₀Cl₂N₂O₂

SMILES

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

InChI

InChI=1S/C14H20Cl2N2O2/c15-7-9-18(10-8-16)12-4-1-11(2-5-12)3-6-13(17)14(19)20/h1-2,4-5,13H,3,6-10,17H2,(H,19,20)

InChIKey

WBIFEHLOTPXXKS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4
Patents: 318.09018 Da
Monoisotopic Mass: 0.1
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]+	319.09746	172.2
[M+Na]+	341.07940	182.0
[M+NH4]+	336.12400	178.8
[M+K]+	357.05334	175.7
[M-H]-	317.08290	173.6
[M+Na-2H]-	339.06485	176.2
[M]+	318.08963	174.2
[M]-	318.09073	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe