CID 19802217

4-methyl-3-sulfanylpentan-2-one

Structural Information

Molecular Formula
C6H12OS
SMILES
CC(C)C(C(=O)C)S
InChI
InChI=1S/C6H12OS/c1-4(2)6(8)5(3)7/h4,6,8H,1-3H3
InChIKey
GVDXJPHOFKMDJV-UHFFFAOYSA-N
Compound name
4-methyl-3-sulfanylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

132.06088 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.068156 126.8
[M+Na]+ 155.050098 133.5
[M-H]- 131.053604 127.6
[M+NH4]+ 150.094703 149.3
[M+K]+ 171.024038 133.6
[M+H-H2O]+ 115.058140 122.3
[M+HCOO]- 177.059081 142.4
[M+CH3COO]- 191.074731 174.8
[M+Na-2H]- 153.035546 126.9
[M]+ 132.06033142 129.0
[M]- 132.06142858 129.0
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