CID 12009861

(s)-1-methoxy-3-heptanethiol

Structural Information

Molecular Formula
C8H18OS
SMILES
CCCC[C@@H](CCOC)S
InChI
InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1
InChIKey
HRYCNFLXCKVTER-QMMMGPOBSA-N
Compound name
(3S)-1-methoxyheptane-3-thiol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

42
Patents

162.10783 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11511 137.4
[M+Na]+ 185.09705 147.1
[M+NH4]+ 180.14165 146.1
[M+K]+ 201.07099 139.1
[M-H]- 161.10055 137.6
[M+Na-2H]- 183.08250 140.3
[M]+ 162.10728 139.2
[M]- 162.10838 139.2
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

patents stripe