CID 3078220

Brn 3542536

Structural Information

Molecular Formula
C12H20O2S
SMILES
CCCCSCC1C=C(OC1=O)CCC
InChI
InChI=1S/C12H20O2S/c1-3-5-7-15-9-10-8-11(6-4-2)14-12(10)13/h8,10H,3-7,9H2,1-2H3
InChIKey
GHOXYZPQFBOGFD-UHFFFAOYSA-N
Compound name
3-(butylsulfanylmethyl)-5-propyl-3H-furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.11841 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.12569 154.4
[M+Na]+ 251.10763 164.4
[M+NH4]+ 246.15223 162.5
[M+K]+ 267.08157 157.6
[M-H]- 227.11113 156.9
[M+Na-2H]- 249.09308 156.6
[M]+ 228.11786 156.9
[M]- 228.11896 156.9
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.