CID 3080110

127311-89-1

Structural Information

Molecular Formula
C11H12O5S
SMILES
CCOC(=O)[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H]1O2)C(=O)SC3=O
InChI
InChI=1S/C11H12O5S/c1-2-15-9(12)4-3-5-6-7(8(4)16-5)11(14)17-10(6)13/h4-8H,2-3H2,1H3/t4-,5-,6-,7-,8+/m1/s1
InChIKey
XOCQTVSSYNHWTF-PVFLNQBWSA-N
Compound name
ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.04056 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.047836 157.0
[M+Na]+ 279.029778 166.3
[M-H]- 255.033284 162.3
[M+NH4]+ 274.074383 181.6
[M+K]+ 295.003718 166.0
[M+H-H2O]+ 239.037820 156.4
[M+HCOO]- 301.038761 171.5
[M+CH3COO]- 315.054411 192.7
[M+Na-2H]- 277.015226 155.6
[M]+ 256.04001142 163.5
[M]- 256.04110858 163.5
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.