CID 71409157

88313-85-3

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 150.9
[M+Na]+ 246.09231 161.3
[M+NH4]+ 241.13691 159.3
[M+K]+ 262.06625 152.4
[M-H]- 222.09581 153.5
[M+Na-2H]- 244.07776 156.4
[M]+ 223.10254 153.5
[M]- 223.10364 153.5
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.