CID 14458449

1,3-dithian-5-one

Structural Information

Molecular Formula
C4H6OS2
SMILES
C1C(=O)CSCS1
InChI
InChI=1S/C4H6OS2/c5-4-1-6-3-7-2-4/h1-3H2
InChIKey
VIQMKWMHOAWQRG-UHFFFAOYSA-N
Compound name
1,3-dithian-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

133.98601 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.99329 121.6
[M+Na]+ 156.97523 128.5
[M-H]- 132.97873 124.8
[M+NH4]+ 152.01983 143.7
[M+K]+ 172.94917 126.1
[M+H-H2O]+ 116.98327 116.8
[M+HCOO]- 178.98421 132.8
[M+CH3COO]- 192.99986 167.7
[M+Na-2H]- 154.96068 123.5
[M]+ 133.98546 119.2
[M]- 133.98656 119.2
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