CID 480021

S-ethyl cyclohexanecarbothioate

Structural Information

Molecular Formula
C9H16OS
SMILES
CCSC(=O)C1CCCCC1
InChI
InChI=1S/C9H16OS/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKey
LPXSWGKUIIAVEI-UHFFFAOYSA-N
Compound name
S-ethyl cyclohexanecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

172.0922 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.099476 138.3
[M+Na]+ 195.081418 142.8
[M-H]- 171.084924 141.0
[M+NH4]+ 190.126023 158.9
[M+K]+ 211.055358 141.2
[M+H-H2O]+ 155.089460 132.8
[M+HCOO]- 217.090401 152.6
[M+CH3COO]- 231.106051 177.6
[M+Na-2H]- 193.066866 139.0
[M]+ 172.09165142 136.2
[M]- 172.09274858 136.2
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