CID 93191

Acetylcholine mustard

Structural Information

Molecular Formula

C₇H₁₄ClNO₂

SMILES

CC(=O)OCCN(C)CCCl

InChI

InChI=1S/C7H14ClNO2/c1-7(10)11-6-5-9(2)4-3-8/h3-6H2,1-2H3

InChIKey

XZICNJLDEMDMQZ-UHFFFAOYSA-N

Compound name

2-[2-chloroethyl(methyl)amino]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 6
Patents: 179.0713 Da
Monoisotopic Mass: 0.7
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]+	180.078576	138.1
[M+Na]+	202.060518	145.2
[M-H]-	178.064024	139.7
[M+NH4]+	197.105123	159.6
[M+K]+	218.034458	144.6
[M+H-H2O]+	162.068560	133.8
[M+HCOO]-	224.069501	158.4
[M+CH3COO]-	238.085151	185.6
[M+Na-2H]-	200.045966	142.5
[M]+	179.07075142	143.6
[M]-	179.07184858	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe