CID 118641

34322-06-0

Structural Information

Molecular Formula
C8H16OS
SMILES
CC(C)CC(=O)SC(C)C
InChI
InChI=1S/C8H16OS/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3
InChIKey
KMXYCSRBFGUVHW-UHFFFAOYSA-N
Compound name
S-propan-2-yl 3-methylbutanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
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 137.8
[M+Na]+ 183.08142 146.9
[M+NH4]+ 178.12602 146.0
[M+K]+ 199.05536 140.3
[M-H]- 159.08492 137.3
[M+Na-2H]- 181.06687 139.8
[M]+ 160.09165 139.2
[M]- 160.09275 139.2
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