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

3
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 140.9
[M+Na]+ 198.09231 148.9
[M+NH4]+ 193.13691 148.5
[M+K]+ 214.06625 141.4
[M-H]- 174.09581 140.7
[M+Na-2H]- 196.07776 142.8
[M]+ 175.10254 142.1
[M]- 175.10364 142.1
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

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