CID 4682590

23550-40-5

Structural Information

Molecular Formula
C7H14OS
SMILES
CC(=O)CC(C)(C)SC
InChI
InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
InChIKey
DHANVOSHQILVNQ-UHFFFAOYSA-N
Compound name
4-methyl-4-methylsulfanylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

396
Patents

146.07654 Da
Monoisotopic Mass

1.1
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

literature stripe

Patent stripe

patents stripe