CID 61922

4-(methylthio)-2-butanone

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

1
References

486
Patents

118.045235 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.05251 122.2
[M+Na]+ 141.03445 129.9
[M-H]- 117.03796 123.0
[M+NH4]+ 136.07906 145.4
[M+K]+ 157.00839 129.3
[M+H-H2O]+ 101.04250 117.8
[M+HCOO]- 163.04344 140.2
[M+CH3COO]- 177.05909 170.1
[M+Na-2H]- 139.01990 125.0
[M]+ 118.04469 125.3
[M]- 118.04578 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