CID 118641

S-isopropyl 3-methylbutanethioate

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
3
Annotation Hits

0
References

46
Patents

160.0922 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.099476 136.1
[M+Na]+ 183.081418 142.1
[M-H]- 159.084924 136.6
[M+NH4]+ 178.126023 157.6
[M+K]+ 199.055358 141.6
[M+H-H2O]+ 143.089460 131.3
[M+HCOO]- 205.090401 151.1
[M+CH3COO]- 219.106051 180.1
[M+Na-2H]- 181.066866 135.2
[M]+ 160.09165142 139.0
[M]- 160.09274858 139.0
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

patents stripe