CID 20514321

2-pentyl-4-propyl-1,3-oxathiane

Structural Information

Molecular Formula
C12H24OS
SMILES
CCCCCC1OCCC(S1)CCC
InChI
InChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3
InChIKey
PBRQZDFWTQLQRQ-UHFFFAOYSA-N
Compound name
2-pentyl-4-propyl-1,3-oxathiane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

68
Patents

216.15479 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.16207 151.4
[M+Na]+ 239.14401 161.7
[M+NH4]+ 234.18861 160.7
[M+K]+ 255.11795 152.5
[M-H]- 215.14751 155.3
[M+Na-2H]- 237.12946 154.8
[M]+ 216.15424 154.4
[M]- 216.15534 154.4
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

patents stripe