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]+ 176.11037 140.4
[M+Na]+ 198.09231 146.1
[M-H]- 174.09581 142.0
[M+NH4]+ 193.13691 161.6
[M+K]+ 214.06625 145.9
[M+H-H2O]+ 158.10035 134.6
[M+HCOO]- 220.10129 158.8
[M+CH3COO]- 234.11694 186.6
[M+Na-2H]- 196.07776 141.3
[M]+ 175.10254 144.9
[M]- 175.10364 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.