CID 10953473

1003-42-5

Structural Information

Molecular Formula
C5H8OS
SMILES
C1CCSC(=O)C1
InChI
InChI=1S/C5H8OS/c6-5-3-1-2-4-7-5/h1-4H2
InChIKey
CFFCKUISNHPWOW-UHFFFAOYSA-N
Compound name
thian-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

469
Patents

116.02959 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.03687 120.9
[M+Na]+ 139.01881 131.9
[M+NH4]+ 134.06341 131.1
[M+K]+ 154.99275 123.7
[M-H]- 115.02231 123.4
[M+Na-2H]- 137.00426 126.5
[M]+ 116.02904 123.5
[M]- 116.03014 123.5
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