CID 10130325

Propan-2-yl 2-hydroxy-4-(methylsulfanyl)butanoate

Structural Information

Molecular Formula
C8H16O3S
SMILES
CC(C)OC(=O)C(CCSC)O
InChI
InChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3
InChIKey
HTDCLHZBSWMJGI-UHFFFAOYSA-N
Compound name
propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

94
Patents

192.08202 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08930 143.7
[M+Na]+ 215.07124 149.0
[M-H]- 191.07474 142.4
[M+NH4]+ 210.11584 162.9
[M+K]+ 231.04518 148.4
[M+H-H2O]+ 175.07928 138.6
[M+HCOO]- 237.08022 157.6
[M+CH3COO]- 251.09587 181.3
[M+Na-2H]- 213.05669 142.3
[M]+ 192.08147 147.5
[M]- 192.08257 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe