CID 462613

[6-(benzoyloxymethyl)dithiin-3-yl]methyl benzoate

Structural Information

Molecular Formula
C20H16O4S2
SMILES
C1=CC=C(C=C1)C(=O)OCC2=CC=C(SS2)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H16O4S2/c21-19(15-7-3-1-4-8-15)23-13-17-11-12-18(26-25-17)14-24-20(22)16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKey
HBMVYCUWDUTELL-UHFFFAOYSA-N
Compound name
[6-(benzoyloxymethyl)dithiin-3-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

384.049 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.05628 187.5
[M+Na]+ 407.03822 192.6
[M-H]- 383.04172 195.9
[M+NH4]+ 402.08282 198.8
[M+K]+ 423.01216 187.0
[M+H-H2O]+ 367.04626 178.8
[M+HCOO]- 429.04720 198.7
[M+CH3COO]- 443.06285 212.1
[M+Na-2H]- 405.02367 187.5
[M]+ 384.04845 190.8
[M]- 384.04955 190.8
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