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
3
Annotation Hits

0
References

43
Patents

146.07654 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.083816 131.3
[M+Na]+ 169.065758 138.6
[M-H]- 145.069264 132.0
[M+NH4]+ 164.110363 153.5
[M+K]+ 185.039698 137.8
[M+H-H2O]+ 129.073800 127.1
[M+HCOO]- 191.074741 147.2
[M+CH3COO]- 205.090391 176.3
[M+Na-2H]- 167.051206 133.8
[M]+ 146.07599142 134.7
[M]- 146.07708858 134.7
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