CID 529635

2-mercapto-3-pentanone

Structural Information

Molecular Formula
C5H10OS
SMILES
CCC(=O)C(C)S
InChI
InChI=1S/C5H10OS/c1-3-5(6)4(2)7/h4,7H,3H2,1-2H3
InChIKey
TWOGJUHCCNLYPC-UHFFFAOYSA-N
Compound name
2-sulfanylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

80
Patents

118.045235 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.05251 124.6
[M+Na]+ 141.03445 134.5
[M+NH4]+ 136.07906 133.3
[M+K]+ 157.00839 127.9
[M-H]- 117.03796 124.3
[M+Na-2H]- 139.01990 127.6
[M]+ 118.04469 126.2
[M]- 118.04578 126.2
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