CID 16632

Benzoylcholine chloride

Structural Information

Molecular Formula
C12H18NO2
SMILES
C[N+](C)(C)CCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
InChIKey
HOPVGFKDVOOCHD-UHFFFAOYSA-N
Compound name
2-benzoyloxyethyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

88
References

601
Patents

208.13376 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.14104 145.8
[M+Na]+ 231.12298 151.9
[M-H]- 207.12648 150.8
[M+NH4]+ 226.16758 165.1
[M+K]+ 247.09692 145.7
[M+H-H2O]+ 191.13102 142.5
[M+HCOO]- 253.13196 169.6
[M+CH3COO]- 267.14761 184.7
[M+Na-2H]- 229.10843 155.0
[M]+ 208.13321 147.2
[M]- 208.13431 147.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.