CID 71438214

S-prenyl thioisobutyrate

Structural Information

Molecular Formula
C9H16OS
SMILES
CC(C)C(=O)SCC=C(C)C
InChI
InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
InChIKey
GZNOAIURTRJISH-UHFFFAOYSA-N
Compound name
S-(3-methylbut-2-enyl) 2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

35
Patents

172.0922 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.099476 139.5
[M+Na]+ 195.081418 145.4
[M-H]- 171.084924 139.8
[M+NH4]+ 190.126023 160.5
[M+K]+ 211.055358 144.1
[M+H-H2O]+ 155.089460 134.6
[M+HCOO]- 217.090401 154.4
[M+CH3COO]- 231.106051 181.5
[M+Na-2H]- 193.066866 138.1
[M]+ 172.09165142 142.0
[M]- 172.09274858 142.0
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