CID 88750

(ethylthio)acetone

Structural Information

Molecular Formula
C5H10OS
SMILES
CCSCC(=O)C
InChI
InChI=1S/C5H10OS/c1-3-7-4-5(2)6/h3-4H2,1-2H3
InChIKey
ZKDXKBIOEVBFGV-UHFFFAOYSA-N
Compound name
1-ethylsulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1432
Patents

118.045235 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.052511 122.2
[M+Na]+ 141.034453 129.9
[M-H]- 117.037959 123.0
[M+NH4]+ 136.079058 145.4
[M+K]+ 157.008393 129.3
[M+H-H2O]+ 101.042495 117.8
[M+HCOO]- 163.043436 140.2
[M+CH3COO]- 177.059086 170.1
[M+Na-2H]- 139.019901 125.0
[M]+ 118.04468642 125.3
[M]- 118.04578358 125.3
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