CID 54681279

Chembl14698

Structural Information

Molecular Formula
C19H16O3S
SMILES
CC1=CC=CC=C1C2=CC(=C(C(=O)O2)SCC3=CC=CC=C3)O
InChI
InChI=1S/C19H16O3S/c1-13-7-5-6-10-15(13)17-11-16(20)18(19(21)22-17)23-12-14-8-3-2-4-9-14/h2-11,20H,12H2,1H3
InChIKey
VENKRQMGDZPEIV-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-6-(2-methylphenyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

324.082 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08928 173.7
[M+Na]+ 347.07122 183.2
[M-H]- 323.07472 183.7
[M+NH4]+ 342.11582 186.6
[M+K]+ 363.04516 178.1
[M+H-H2O]+ 307.07926 165.4
[M+HCOO]- 369.08020 191.3
[M+CH3COO]- 383.09585 185.5
[M+Na-2H]- 345.05667 176.3
[M]+ 324.08145 177.9
[M]- 324.08255 177.9
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