CID 15620167

36165-01-2

Structural Information

Molecular Formula
C6H10O3S
SMILES
C1CCS(=O)(=O)CC(=O)C1
InChI
InChI=1S/C6H10O3S/c7-6-3-1-2-4-10(8,9)5-6/h1-5H2
InChIKey
YZZMNMCXPNZNIU-UHFFFAOYSA-N
Compound name
1,1-dioxothiepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

162.03506 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.04234 126.7
[M+Na]+ 185.02428 131.8
[M-H]- 161.02778 131.1
[M+NH4]+ 180.06888 147.7
[M+K]+ 200.99822 134.7
[M+H-H2O]+ 145.03232 122.7
[M+HCOO]- 207.03326 142.7
[M+CH3COO]- 221.04891 173.9
[M+Na-2H]- 183.00973 130.3
[M]+ 162.03451 122.8
[M]- 162.03561 122.8
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