CID 46173

Chloracetylcholin bromide

Structural Information

Molecular Formula

C₇H₁₅ClNO₂

SMILES

C[N+](C)(C)CCOC(=O)CCl

InChI

InChI=1S/C7H15ClNO2/c1-9(2,3)4-5-11-7(10)6-8/h4-6H2,1-3H3/q+1

InChIKey

ZIVCANCSXUNYHM-UHFFFAOYSA-N

Compound name

2-(2-chloroacetyl)oxyethyl-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 180.07913 Da
Monoisotopic Mass: 0.6
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]+	181.08641	134.9
[M+Na]+	203.06835	142.5
[M-H]-	179.07185	136.9
[M+NH4]+	198.11295	156.4
[M+K]+	219.04229	136.3
[M+H-H2O]+	163.07639	134.2
[M+HCOO]-	225.07733	154.2
[M+CH3COO]-	239.09298	178.2
[M+Na-2H]-	201.05380	143.7
[M]+	180.07858	138.7
[M]-	180.07968	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe