CID 3080104

3a-methyl-4,7-hexahydroepoxybenzo(c)thiophene-1,3-dione (3a-alpha,4-beta,7-beta,7a-alpha)-

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]+ 199.04234 142.4
[M+Na]+ 221.02428 150.1
[M+NH4]+ 216.06888 153.4
[M+K]+ 236.99822 147.0
[M-H]- 197.02778 143.3
[M+Na-2H]- 219.00973 142.0
[M]+ 198.03451 144.1
[M]- 198.03561 144.1
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