CID 522224

1-(methylthio)-3-pentanone

Structural Information

Molecular Formula
C6H12OS
SMILES
CCC(=O)CCSC
InChI
InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3
InChIKey
LEZZIANNWFYCND-UHFFFAOYSA-N
Compound name
1-methylsulfanylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

57
Patents

132.06088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.068156 126.8
[M+Na]+ 155.050098 134.0
[M-H]- 131.053604 127.4
[M+NH4]+ 150.094703 149.4
[M+K]+ 171.024038 133.2
[M+H-H2O]+ 115.058140 122.1
[M+HCOO]- 177.059081 144.4
[M+CH3COO]- 191.074731 173.1
[M+Na-2H]- 153.035546 129.1
[M]+ 132.06033142 130.2
[M]- 132.06142858 130.2
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