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
(1R,2S,6R,7S)-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]+ 213.057996 144.2
[M+Na]+ 235.039938 155.6
[M-H]- 211.043444 149.7
[M+NH4]+ 230.084543 174.5
[M+K]+ 251.013878 154.2
[M+H-H2O]+ 195.047980 144.3
[M+HCOO]- 257.048921 159.5
[M+CH3COO]- 271.064571 159.0
[M+Na-2H]- 233.025386 147.2
[M]+ 212.05017142 149.2
[M]- 212.05126858 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