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

87
Patents

118.045235 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.052511 122.3
[M+Na]+ 141.034453 129.7
[M-H]- 117.037959 123.2
[M+NH4]+ 136.079058 145.5
[M+K]+ 157.008393 129.6
[M+H-H2O]+ 101.042495 118.0
[M+HCOO]- 163.043436 139.3
[M+CH3COO]- 177.059086 170.9
[M+Na-2H]- 139.019901 124.0
[M]+ 118.04468642 124.8
[M]- 118.04578358 124.8
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