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]+ 229.125686 153.0
[M+Na]+ 251.107628 160.5
[M-H]- 227.111134 157.2
[M+NH4]+ 246.152233 172.8
[M+K]+ 267.081568 158.7
[M+H-H2O]+ 211.115670 147.7
[M+HCOO]- 273.116611 170.4
[M+CH3COO]- 287.132261 190.0
[M+Na-2H]- 249.093076 152.7
[M]+ 228.11786142 159.0
[M]- 228.11895858 159.0
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

No patent data available for this compound.