CID 3080104

127311-83-5

Structural Information

Molecular Formula
C9H10O3S
SMILES
C[C@]12[C@@H]3CC[C@H]([C@H]1C(=O)SC2=O)O3
InChI
InChI=1S/C9H10O3S/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9+/m1/s1
InChIKey
OPYUMCPVGZEXMD-OLHMAJIHSA-N
Compound name
(1S,2R,6S,7R)-2-methyl-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

3
Patents

198.03506 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.042336 141.5
[M+Na]+ 221.024278 152.5
[M-H]- 197.027784 147.1
[M+NH4]+ 216.068883 170.5
[M+K]+ 236.998218 151.5
[M+H-H2O]+ 181.032320 141.2
[M+HCOO]- 243.033261 157.3
[M+CH3COO]- 257.048911 156.3
[M+Na-2H]- 219.009726 143.4
[M]+ 198.03451142 145.8
[M]- 198.03560858 145.8
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