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

8
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 116.5
[M+Na]+ 139.01881 121.9
[M-H]- 115.02231 120.1
[M+NH4]+ 134.06341 132.8
[M+K]+ 154.99275 124.4
[M+H-H2O]+ 99.026850 106.2
[M+HCOO]- 161.02779 132.9
[M+CH3COO]- 175.04344 171.8
[M+Na-2H]- 137.00426 119.3
[M]+ 116.02904 125.2
[M]- 116.03014 125.2
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