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]+ 117.036866 116.5
[M+Na]+ 139.018808 121.9
[M-H]- 115.022314 120.1
[M+NH4]+ 134.063413 132.8
[M+K]+ 154.992748 124.4
[M+H-H2O]+ 99.026850 106.2
[M+HCOO]- 161.027791 132.9
[M+CH3COO]- 175.043441 171.8
[M+Na-2H]- 137.004256 119.3
[M]+ 116.02904142 125.2
[M]- 116.03013858 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