CID 54681356

Schembl6966516

Structural Information

Molecular Formula
C19H15ClO3S
SMILES
C1=CC=C(C=C1)CCSC2=C(C=C(OC2=O)C3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C19H15ClO3S/c20-15-8-4-7-14(11-15)17-12-16(21)18(19(22)23-17)24-10-9-13-5-2-1-3-6-13/h1-8,11-12,21H,9-10H2
InChIKey
VPVHIHBPSICTFT-UHFFFAOYSA-N
Compound name
6-(3-chlorophenyl)-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

358.04303 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.05031 179.7
[M+Na]+ 381.03225 189.8
[M-H]- 357.03575 189.6
[M+NH4]+ 376.07685 192.1
[M+K]+ 397.00619 183.4
[M+H-H2O]+ 341.04029 172.2
[M+HCOO]- 403.04123 192.7
[M+CH3COO]- 417.05688 191.1
[M+Na-2H]- 379.01770 181.9
[M]+ 358.04248 186.1
[M]- 358.04358 186.1
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