CID 9571

O-merphalan

Structural Information

Molecular Formula

C₁₃H₁₈Cl₂N₂O₂

SMILES

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

InChI

InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)12-4-2-1-3-10(12)9-11(16)13(18)19/h1-4,11H,5-9,16H2,(H,18,19)

InChIKey

ZJHNCWIVJDCKSB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 304.07452 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]+	305.08180	168.3
[M+Na]+	327.06374	173.8
[M-H]-	303.06724	170.3
[M+NH4]+	322.10834	183.6
[M+K]+	343.03768	169.0
[M+H-H2O]+	287.07178	163.2
[M+HCOO]-	349.07272	181.2
[M+CH3COO]-	363.08837	207.6
[M+Na-2H]-	325.04919	168.3
[M]+	304.07397	171.2
[M]-	304.07507	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe