CID 54281757

Fema no. 4150

Structural Information

Molecular Formula
C9H18O2S
SMILES
CC(C)COC(=O)CC(C)SC
InChI
InChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3
InChIKey
RRGSLXQIRFOAEM-UHFFFAOYSA-N
Compound name
2-methylpropyl 3-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

30
Patents

190.10275 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.11003 144.3
[M+Na]+ 213.09197 149.8
[M-H]- 189.09547 144.5
[M+NH4]+ 208.13657 164.5
[M+K]+ 229.06591 149.4
[M+H-H2O]+ 173.10001 139.1
[M+HCOO]- 235.10095 159.2
[M+CH3COO]- 249.11660 185.0
[M+Na-2H]- 211.07742 142.9
[M]+ 190.10220 149.0
[M]- 190.10330 149.0
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

No patent data available for this compound.