CID 3080105

127311-84-6

Structural Information

Molecular Formula
C10H12O3S
SMILES
C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)SC2=O)C)O3
InChI
InChI=1S/C10H12O3S/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
InChIKey
JYRAGSXFSDKNJV-XCVPVQRUSA-N
Compound name
(1S,2R,6S,7R)-2,6-dimethyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

212.05072 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05800 144.2
[M+Na]+ 235.03994 155.6
[M-H]- 211.04344 149.7
[M+NH4]+ 230.08454 174.5
[M+K]+ 251.01388 154.2
[M+H-H2O]+ 195.04798 144.3
[M+HCOO]- 257.04892 159.5
[M+CH3COO]- 271.06457 159.0
[M+Na-2H]- 233.02539 147.2
[M]+ 212.05017 149.2
[M]- 212.05127 149.2
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