CID 74633

(2-mercaptoethyl)trimethylammonium iodide propionate

Structural Information

Molecular Formula
C8H18NOS
SMILES
CCC(=O)SCC[N+](C)(C)C
InChI
InChI=1S/C8H18NOS/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1
InChIKey
ILWCNQXVCCMVCY-UHFFFAOYSA-N
Compound name
trimethyl(2-propanoylsulfanylethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

174
Patents

176.11092 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.11820 135.4
[M+Na]+ 199.10014 141.8
[M-H]- 175.10364 137.5
[M+NH4]+ 194.14474 156.8
[M+K]+ 215.07408 135.9
[M+H-H2O]+ 159.10818 133.2
[M+HCOO]- 221.10912 153.1
[M+CH3COO]- 235.12477 179.4
[M+Na-2H]- 197.08559 140.8
[M]+ 176.11037 138.1
[M]- 176.11147 138.1
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