CID 23183284

76938-92-6

Structural Information

Molecular Formula
C9H18O2S
SMILES
CCSC(C)CC(CC(=O)C)O
InChI
InChI=1S/C9H18O2S/c1-4-12-8(3)6-9(11)5-7(2)10/h8-9,11H,4-6H2,1-3H3
InChIKey
LWOXTOGNUNDUMJ-UHFFFAOYSA-N
Compound name
6-ethylsulfanyl-4-hydroxyheptan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

190.10275 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.110026 144.8
[M+Na]+ 213.091968 149.6
[M-H]- 189.095474 143.4
[M+NH4]+ 208.136573 164.1
[M+K]+ 229.065908 148.3
[M+H-H2O]+ 173.100010 139.7
[M+HCOO]- 235.100951 158.1
[M+CH3COO]- 249.116601 183.0
[M+Na-2H]- 211.077416 142.8
[M]+ 190.10220142 147.6
[M]- 190.10329858 147.6
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