CID 20544

Acetylthiocholine chloride

Structural Information

Molecular Formula
C7H16NOS
SMILES
CC(=O)SCC[N+](C)(C)C
InChI
InChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
InChIKey
GFFIJCYHQYHUHB-UHFFFAOYSA-N
Compound name
2-acetylsulfanylethyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

632
References

4239
Patents

162.09526 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.10254 130.7
[M+Na]+ 185.08448 137.5
[M-H]- 161.08798 133.0
[M+NH4]+ 180.12908 152.7
[M+K]+ 201.05842 131.9
[M+H-H2O]+ 145.09252 128.8
[M+HCOO]- 207.09346 148.7
[M+CH3COO]- 221.10911 176.3
[M+Na-2H]- 183.06993 136.6
[M]+ 162.09471 133.0
[M]- 162.09581 133.0
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