CID 54681505

Chembl15182

Structural Information

Molecular Formula
C18H14O4S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(OC2=O)C3=CC(=CC=C3)O)O
InChI
InChI=1S/C18H14O4S/c19-14-8-4-7-13(9-14)16-10-15(20)17(18(21)22-16)23-11-12-5-2-1-3-6-12/h1-10,19-20H,11H2
InChIKey
FVEMWMDOZAQFGE-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-6-(3-hydroxyphenyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

326.06128 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06856 172.6
[M+Na]+ 349.05050 181.8
[M-H]- 325.05400 181.4
[M+NH4]+ 344.09510 184.5
[M+K]+ 365.02444 176.8
[M+H-H2O]+ 309.05854 164.5
[M+HCOO]- 371.05948 189.2
[M+CH3COO]- 385.07513 184.0
[M+Na-2H]- 347.03595 175.5
[M]+ 326.06073 176.1
[M]- 326.06183 176.1
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