CID 54681369

Chembl14828

Structural Information

Molecular Formula
C19H16O4S
SMILES
COC1=CC=CC(=C1)C2=CC(=C(C(=O)O2)SCC3=CC=CC=C3)O
InChI
InChI=1S/C19H16O4S/c1-22-15-9-5-8-14(10-15)17-11-16(20)18(19(21)23-17)24-12-13-6-3-2-4-7-13/h2-11,20H,12H2,1H3
InChIKey
NVZVGKLRFXDTRT-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

340.07693 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08421 177.2
[M+Na]+ 363.06615 186.4
[M-H]- 339.06965 187.2
[M+NH4]+ 358.11075 189.3
[M+K]+ 379.04009 182.0
[M+H-H2O]+ 323.07419 168.6
[M+HCOO]- 385.07513 195.0
[M+CH3COO]- 399.09078 188.8
[M+Na-2H]- 361.05160 179.9
[M]+ 340.07638 182.7
[M]- 340.07748 182.7
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