CID 53425775

3-mercapto-3-methylbutyl isovalerate

Structural Information

Molecular Formula
C10H20O2S
SMILES
CC(C)CC(=O)OCCC(C)(C)S
InChI
InChI=1S/C10H20O2S/c1-8(2)7-9(11)12-6-5-10(3,4)13/h8,13H,5-7H2,1-4H3
InChIKey
OECQIVOKDHNGNJ-UHFFFAOYSA-N
Compound name
(3-methyl-3-sulfanylbutyl) 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

32
Patents

204.11841 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12569 148.4
[M+Na]+ 227.10763 154.1
[M-H]- 203.11113 148.6
[M+NH4]+ 222.15223 168.2
[M+K]+ 243.08157 153.4
[M+H-H2O]+ 187.11567 143.5
[M+HCOO]- 249.11661 162.6
[M+CH3COO]- 263.13226 187.4
[M+Na-2H]- 225.09308 148.4
[M]+ 204.11786 153.6
[M]- 204.11896 153.6
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