CID 3078221

Brn 3541340

Structural Information

Molecular Formula
C11H20O2S
SMILES
CCCCSC1(CCC(=O)O1)CCC
InChI
InChI=1S/C11H20O2S/c1-3-5-9-14-11(7-4-2)8-6-10(12)13-11/h3-9H2,1-2H3
InChIKey
FBPHPJSLOHKFCP-UHFFFAOYSA-N
Compound name
5-butylsulfanyl-5-propyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.11841 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.12569 148.6
[M+Na]+ 239.10763 155.3
[M-H]- 215.11113 152.4
[M+NH4]+ 234.15223 170.4
[M+K]+ 255.08157 154.4
[M+H-H2O]+ 199.11567 144.3
[M+HCOO]- 261.11661 164.9
[M+CH3COO]- 275.13226 185.8
[M+Na-2H]- 237.09308 150.1
[M]+ 216.11786 152.8
[M]- 216.11896 152.8
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.