CID 82593576

1-(thietan-3-yl)ethan-1-one

Structural Information

Molecular Formula
C5H8OS
SMILES
CC(=O)C1CSC1
InChI
InChI=1S/C5H8OS/c1-4(6)5-2-7-3-5/h5H,2-3H2,1H3
InChIKey
QSEHMCGCEPARCB-UHFFFAOYSA-N
Compound name
1-(thietan-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

116.02959 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.03687 117.1
[M+Na]+ 139.01881 122.9
[M+NH4]+ 134.06341 122.6
[M+K]+ 154.99275 118.3
[M-H]- 115.02231 115.9
[M+Na-2H]- 137.00426 119.6
[M]+ 116.02904 116.7
[M]- 116.03014 116.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe