CID 20689

Butyrylthiocholine

Structural Information

Molecular Formula
C9H20NOS
SMILES
CCCC(=O)SCC[N+](C)(C)C
InChI
InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
InChIKey
AWBGQVBMGBZGLS-UHFFFAOYSA-N
Compound name
2-butanoylsulfanylethyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

218
References

1147
Patents

190.12656 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.13384 140.0
[M+Na]+ 213.11578 146.0
[M-H]- 189.11928 141.9
[M+NH4]+ 208.16038 160.8
[M+K]+ 229.08972 139.8
[M+H-H2O]+ 173.12382 137.6
[M+HCOO]- 235.12476 157.4
[M+CH3COO]- 249.14041 182.4
[M+Na-2H]- 211.10123 144.9
[M]+ 190.12601 143.1
[M]- 190.12711 143.1
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