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

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 136.1
[M+Na]+ 183.08142 142.1
[M-H]- 159.08492 136.6
[M+NH4]+ 178.12602 157.6
[M+K]+ 199.05536 141.6
[M+H-H2O]+ 143.08946 131.3
[M+HCOO]- 205.09040 151.1
[M+CH3COO]- 219.10605 180.1
[M+Na-2H]- 181.06687 135.2
[M]+ 160.09165 139.0
[M]- 160.09275 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