CID 101010

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

Structural Information

Molecular Formula
C8H16OS
SMILES
CCCC1CCOC(S1)C
InChI
InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
InChIKey
GKGOLPMYJJXRGD-UHFFFAOYSA-N
Compound name
2-methyl-4-propyl-1,3-oxathiane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

1046
Patents

160.0922 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.09948 133.3
[M+Na]+ 183.08142 139.2
[M-H]- 159.08492 137.2
[M+NH4]+ 178.12602 153.6
[M+K]+ 199.05536 138.9
[M+H-H2O]+ 143.08946 128.1
[M+HCOO]- 205.09040 148.1
[M+CH3COO]- 219.10605 176.4
[M+Na-2H]- 181.06687 136.1
[M]+ 160.09165 133.1
[M]- 160.09275 133.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe