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 141.5
[M+Na]+ 221.02428 152.5
[M-H]- 197.02778 147.1
[M+NH4]+ 216.06888 170.5
[M+K]+ 236.99822 151.5
[M+H-H2O]+ 181.03232 141.2
[M+HCOO]- 243.03326 157.3
[M+CH3COO]- 257.04891 156.3
[M+Na-2H]- 219.00973 143.4
[M]+ 198.03451 145.8
[M]- 198.03561 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