CID 3079335

Brn 4760570

Structural Information

Molecular Formula
C15H18O5S2
SMILES
CC1=C2C(CCS2(=O)=O)C3C(C1)C(=O)C=C(C3=O)SCCO
InChI
InChI=1S/C15H18O5S2/c1-8-6-10-11(17)7-12(21-4-3-16)14(18)13(10)9-2-5-22(19,20)15(8)9/h7,9-10,13,16H,2-6H2,1H3
InChIKey
YLAIEDGGORRJRG-UHFFFAOYSA-N
Compound name
8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.05957 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06685 170.6
[M+Na]+ 365.04879 179.5
[M-H]- 341.05229 173.6
[M+NH4]+ 360.09339 190.2
[M+K]+ 381.02273 174.1
[M+H-H2O]+ 325.05683 167.7
[M+HCOO]- 387.05777 177.1
[M+CH3COO]- 401.07342 205.8
[M+Na-2H]- 363.03424 171.0
[M]+ 342.05902 174.8
[M]- 342.06012 174.8
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

No patent data available for this compound.