CID 148283890

Cyclohexyl 3-(methylsulfanyl)propanoate

Structural Information

Molecular Formula
C10H18O2S
SMILES
CSCCC(=O)OC1CCCCC1
InChI
InChI=1S/C10H18O2S/c1-13-8-7-10(11)12-9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKey
KVXSCICTJTWXTD-UHFFFAOYSA-N
Compound name
cyclohexyl 3-methylsulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.10275 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.11003 146.2
[M+Na]+ 225.09197 150.2
[M-H]- 201.09547 148.7
[M+NH4]+ 220.13657 165.6
[M+K]+ 241.06591 148.7
[M+H-H2O]+ 185.10001 140.3
[M+HCOO]- 247.10095 160.4
[M+CH3COO]- 261.11660 182.6
[M+Na-2H]- 223.07742 146.5
[M]+ 202.10220 145.9
[M]- 202.10330 145.9
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.