CID 54689059

Chembl14930

Structural Information

Molecular Formula
C18H14O3S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C18H14O3S/c19-15-11-16(14-9-5-2-6-10-14)21-18(20)17(15)22-12-13-7-3-1-4-8-13/h1-11,19H,12H2
InChIKey
QDXWWEZZGVALSV-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

310.06638 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07366 169.2
[M+Na]+ 333.05560 178.4
[M-H]- 309.05910 179.0
[M+NH4]+ 328.10020 182.4
[M+K]+ 349.02954 173.4
[M+H-H2O]+ 293.06364 161.0
[M+HCOO]- 355.06458 187.2
[M+CH3COO]- 369.08023 181.2
[M+Na-2H]- 331.04105 173.0
[M]+ 310.06583 172.6
[M]- 310.06693 172.6
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