CID 11263567

4-mercapto-4-methyl-2-hexanone

Structural Information

Molecular Formula
C7H14OS
SMILES
CCC(C)(CC(=O)C)S
InChI
InChI=1S/C7H14OS/c1-4-7(3,9)5-6(2)8/h9H,4-5H2,1-3H3
InChIKey
YMQSGAOXQWNUPQ-UHFFFAOYSA-N
Compound name
4-methyl-4-sulfanylhexan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

54
Patents

146.07654 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.08382 134.4
[M+Na]+ 169.06576 144.1
[M+NH4]+ 164.11036 142.8
[M+K]+ 185.03970 137.3
[M-H]- 145.06926 133.7
[M+Na-2H]- 167.05121 137.2
[M]+ 146.07599 136.0
[M]- 146.07709 136.0
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