CID 62237

3-mercapto-2-pentanone

Structural Information

Molecular Formula
C5H10OS
SMILES
CCC(C(=O)C)S
InChI
InChI=1S/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3
InChIKey
SZECUQRKLXRGSJ-UHFFFAOYSA-N
Compound name
3-sulfanylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1029
Patents

118.045235 Da
Monoisotopic Mass

1.2
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