CID 88290

19872-52-7

Structural Information

Molecular Formula
C6H12OS
SMILES
CC(=O)CC(C)(C)S
InChI
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChIKey
QRNZMFDCKKEPSX-UHFFFAOYSA-N
Compound name
4-methyl-4-sulfanylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

37
References

938
Patents

132.06088 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06816 126.7
[M+Na]+ 155.05010 134.4
[M-H]- 131.05360 127.6
[M+NH4]+ 150.09470 149.5
[M+K]+ 171.02404 133.9
[M+H-H2O]+ 115.05814 122.7
[M+HCOO]- 177.05908 143.0
[M+CH3COO]- 191.07473 173.3
[M+Na-2H]- 153.03555 129.7
[M]+ 132.06033 129.7
[M]- 132.06143 129.7
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