CID 11332546

3-hexanone, 5-mercapto-5-methyl-

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

182
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 131.3
[M+Na]+ 169.06576 138.6
[M-H]- 145.06926 132.0
[M+NH4]+ 164.11036 153.5
[M+K]+ 185.03970 137.8
[M+H-H2O]+ 129.07380 127.1
[M+HCOO]- 191.07474 147.2
[M+CH3COO]- 205.09039 176.3
[M+Na-2H]- 167.05121 133.8
[M]+ 146.07599 134.7
[M]- 146.07709 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