CID 3078222

Brn 3544813

Structural Information

Molecular Formula
C14H24O2S
SMILES
CCCCCC1=CC(C(=O)O1)CSCCCC
InChI
InChI=1S/C14H24O2S/c1-3-5-7-8-13-10-12(14(15)16-13)11-17-9-6-4-2/h10,12H,3-9,11H2,1-2H3
InChIKey
ICARFUGLDOVGDJ-UHFFFAOYSA-N
Compound name
3-(butylsulfanylmethyl)-5-pentyl-3H-furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.1497 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.15698 162.0
[M+Na]+ 279.13892 168.7
[M-H]- 255.14242 165.8
[M+NH4]+ 274.18352 180.7
[M+K]+ 295.11286 166.4
[M+H-H2O]+ 239.14696 156.4
[M+HCOO]- 301.14790 178.8
[M+CH3COO]- 315.16355 196.0
[M+Na-2H]- 277.12437 160.7
[M]+ 256.14915 168.8
[M]- 256.15025 168.8
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.