CID 71421168

1-[(6-aminohexyl)sulfanyl]ethan-1-one hydrochloride

Structural Information

Molecular Formula
C8H17NOS
SMILES
CC(=O)SCCCCCCN
InChI
InChI=1S/C8H17NOS/c1-8(10)11-7-5-3-2-4-6-9/h2-7,9H2,1H3
InChIKey
CVJRFXDLOMOAGV-UHFFFAOYSA-N
Compound name
S-(6-aminohexyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

175.10309 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.11037 140.6
[M+Na]+ 198.09231 146.1
[M-H]- 174.09581 140.1
[M+NH4]+ 193.13691 160.9
[M+K]+ 214.06625 144.1
[M+H-H2O]+ 158.10035 135.0
[M+HCOO]- 220.10129 157.9
[M+CH3COO]- 234.11694 182.4
[M+Na-2H]- 196.07776 141.1
[M]+ 175.10254 142.8
[M]- 175.10364 142.8
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