CID 37396

Propylbenzilylcholine mustard

Structural Information

Molecular Formula

C₂₁H₂₆ClNO₃

SMILES

CCCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)CCCl

InChI

InChI=1S/C21H26ClNO3/c1-2-14-23(15-13-22)16-17-26-20(24)21(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,25H,2,13-17H2,1H3

InChIKey

ADUIJCCNUGTGDH-UHFFFAOYSA-N

Compound name

2-[2-chloroethyl(propyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 108
References: 24
Patents: 375.16013 Da
Monoisotopic Mass: 4.2
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]+	376.167406	191.1
[M+Na]+	398.149348	194.5
[M-H]-	374.152854	196.4
[M+NH4]+	393.193953	203.0
[M+K]+	414.123288	189.8
[M+H-H2O]+	358.157390	182.9
[M+HCOO]-	420.158331	206.9
[M+CH3COO]-	434.173981	218.0
[M+Na-2H]-	396.134796	193.8
[M]+	375.15958142	196.0
[M]-	375.16067858	196.0

Literature stripe

literature stripe

Patent stripe

patents stripe