CID 54681179

Chembl277060

Structural Information

Molecular Formula
C19H14O5S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=CC(=C(C(=O)O3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C19H14O5S/c20-14-9-16(13-6-7-15-17(8-13)23-11-22-15)24-19(21)18(14)25-10-12-4-2-1-3-5-12/h1-9,20H,10-11H2
InChIKey
AUWKJEFRRUACBH-UHFFFAOYSA-N
Compound name
6-(1,3-benzodioxol-5-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

354.05618 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.06346 179.0
[M+Na]+ 377.04540 189.3
[M-H]- 353.04890 191.6
[M+NH4]+ 372.09000 190.8
[M+K]+ 393.01934 187.7
[M+H-H2O]+ 337.05344 172.7
[M+HCOO]- 399.05438 194.9
[M+CH3COO]- 413.07003 191.3
[M+Na-2H]- 375.03085 182.5
[M]+ 354.05563 185.8
[M]- 354.05673 185.8
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