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]+ 224.11037 151.0
[M+Na]+ 246.09231 156.5
[M-H]- 222.09581 153.5
[M+NH4]+ 241.13691 169.2
[M+K]+ 262.06625 152.6
[M+H-H2O]+ 206.10035 144.3
[M+HCOO]- 268.10129 169.0
[M+CH3COO]- 282.11694 189.6
[M+Na-2H]- 244.07776 152.5
[M]+ 223.10254 152.4
[M]- 223.10364 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.