CID 113320

S-[2-(dimethylamino)ethyl] butanethioate

Structural Information

Molecular Formula
C8H17NOS
SMILES
CCCC(=O)SCCN(C)C
InChI
InChI=1S/C8H17NOS/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3
InChIKey
DSJJEJHMVGHXTN-UHFFFAOYSA-N
Compound name
S-[2-(dimethylamino)ethyl] butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.10309 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.110366 140.4
[M+Na]+ 198.092308 146.1
[M-H]- 174.095814 142.0
[M+NH4]+ 193.136913 161.6
[M+K]+ 214.066248 145.9
[M+H-H2O]+ 158.100350 134.6
[M+HCOO]- 220.101291 158.8
[M+CH3COO]- 234.116941 186.6
[M+Na-2H]- 196.077756 141.3
[M]+ 175.10254142 144.9
[M]- 175.10363858 144.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.