CID 12332015

62826-94-2

Structural Information

Molecular Formula
C9H14O5S
SMILES
CCOC(=O)C1CCS(=O)(=O)CCC1=O
InChI
InChI=1S/C9H14O5S/c1-2-14-9(11)7-3-5-15(12,13)6-4-8(7)10/h7H,2-6H2,1H3
InChIKey
UVBYPQPUPNIYMO-UHFFFAOYSA-N
Compound name
ethyl 1,1,5-trioxothiepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0562 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.06348 142.3
[M+Na]+ 257.04542 146.7
[M-H]- 233.04892 146.5
[M+NH4]+ 252.09002 160.7
[M+K]+ 273.01936 150.4
[M+H-H2O]+ 217.05346 137.9
[M+HCOO]- 279.05440 157.0
[M+CH3COO]- 293.07005 186.8
[M+Na-2H]- 255.03087 143.5
[M]+ 234.05565 141.3
[M]- 234.05675 141.3
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

No patent data available for this compound.