CID 462617

Chembl89865

Structural Information

Molecular Formula
C20H16O6S2
SMILES
C1=CC=C(C(=C1)C(=O)OCC2=CC=C(SS2)COC(=O)C3=CC=CC=C3O)O
InChI
InChI=1S/C20H16O6S2/c21-17-7-3-1-5-15(17)19(23)25-11-13-9-10-14(28-27-13)12-26-20(24)16-6-2-4-8-18(16)22/h1-10,21-22H,11-12H2
InChIKey
WJOSRRMKCJKWLT-UHFFFAOYSA-N
Compound name
[6-[(2-hydroxybenzoyl)oxymethyl]dithiin-3-yl]methyl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

416.03882 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.04610 191.8
[M+Na]+ 439.02804 196.6
[M-H]- 415.03154 197.8
[M+NH4]+ 434.07264 200.5
[M+K]+ 455.00198 190.9
[M+H-H2O]+ 399.03608 183.5
[M+HCOO]- 461.03702 200.2
[M+CH3COO]- 475.05267 214.3
[M+Na-2H]- 437.01349 190.9
[M]+ 416.03827 195.2
[M]- 416.03937 195.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe