CID 17233

Butyrylcholine

Structural Information

Molecular Formula
C9H20NO2
SMILES
CCCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
InChIKey
YRIBGSCJIMXMPJ-UHFFFAOYSA-N
Compound name
2-butanoyloxyethyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

119
References

1940
Patents

174.1494 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.15668 138.3
[M+Na]+ 197.13862 144.5
[M-H]- 173.14212 140.2
[M+NH4]+ 192.18322 159.4
[M+K]+ 213.11256 139.9
[M+H-H2O]+ 157.14666 136.5
[M+HCOO]- 219.14760 161.5
[M+CH3COO]- 233.16325 180.4
[M+Na-2H]- 195.12407 146.6
[M]+ 174.14885 141.1
[M]- 174.14995 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe