CID 3014052

2-acetylthiopropyltrimethylammonium iodide

Structural Information

Molecular Formula
C8H18NOS
SMILES
CC(C[N+](C)(C)C)SC(=O)C
InChI
InChI=1S/C8H18NOS/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
InChIKey
SHEXQJZFGTZWSV-UHFFFAOYSA-N
Compound name
2-acetylsulfanylpropyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

56
Patents

176.11092 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.11820 134.8
[M+Na]+ 199.10014 141.0
[M-H]- 175.10364 137.0
[M+NH4]+ 194.14474 156.2
[M+K]+ 215.07408 135.6
[M+H-H2O]+ 159.10818 132.8
[M+HCOO]- 221.10912 151.5
[M+CH3COO]- 235.12477 180.1
[M+Na-2H]- 197.08559 139.2
[M]+ 176.11037 136.9
[M]- 176.11147 136.9
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