CID 71409157

6-amino-1-(phenylsulfanyl)hexan-1-one hydrochloride

Structural Information

Molecular Formula
C12H17NOS
SMILES
C1=CC=C(C=C1)SC(=O)CCCCCN
InChI
InChI=1S/C12H17NOS/c13-10-6-2-5-9-12(14)15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2
InChIKey
VOAQNONRBLDKLB-UHFFFAOYSA-N
Compound name
S-phenyl 6-aminohexanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.10309 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.110366 151.0
[M+Na]+ 246.092308 156.5
[M-H]- 222.095814 153.5
[M+NH4]+ 241.136913 169.2
[M+K]+ 262.066248 152.6
[M+H-H2O]+ 206.100350 144.3
[M+HCOO]- 268.101291 169.0
[M+CH3COO]- 282.116941 189.6
[M+Na-2H]- 244.077756 152.5
[M]+ 223.10254142 152.4
[M]- 223.10363858 152.4
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.