CID 54681222

Chembl14759

Structural Information

Molecular Formula
C18H13ClO3S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(OC2=O)C3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C18H13ClO3S/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/h1-10,20H,11H2
InChIKey
ZSQPLRHRRVIWRR-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

344.0274 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.03468 175.2
[M+Na]+ 367.01662 185.8
[M-H]- 343.02012 185.3
[M+NH4]+ 362.06122 188.2
[M+K]+ 382.99056 179.6
[M+H-H2O]+ 327.02466 167.9
[M+HCOO]- 389.02560 188.6
[M+CH3COO]- 403.04125 187.1
[M+Na-2H]- 365.00207 177.9
[M]+ 344.02685 181.4
[M]- 344.02795 181.4
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