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
5
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 137.1
[M+Na]+ 185.09705 143.2
[M-H]- 161.10055 137.3
[M+NH4]+ 180.14165 158.6
[M+K]+ 201.07099 142.4
[M+H-H2O]+ 145.10509 132.0
[M+HCOO]- 207.10603 153.9
[M+CH3COO]- 221.12168 180.0
[M+Na-2H]- 183.08250 138.3
[M]+ 162.10728 142.0
[M]- 162.10838 142.0
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