CID 6430713

1-methylthio-2-propanone

Structural Information

Molecular Formula
C4H8OS
SMILES
CC(=O)CSC
InChI
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
InChIKey
UKFADLGENFFWHR-UHFFFAOYSA-N
Compound name
1-methylsulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

531
Patents

104.02959 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.036866 117.7
[M+Na]+ 127.018808 125.8
[M-H]- 103.022314 118.7
[M+NH4]+ 122.063413 141.4
[M+K]+ 142.992748 125.5
[M+H-H2O]+ 87.026850 113.5
[M+HCOO]- 149.027791 136.0
[M+CH3COO]- 163.043441 167.0
[M+Na-2H]- 125.004256 121.0
[M]+ 104.02904142 120.4
[M]- 104.03013858 120.4
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