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
5
Annotation Hits

1
References

399
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 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

literature stripe

Patent stripe

patents stripe