CID 54681439

Schembl6965194

Structural Information

Molecular Formula
C18H12Cl2O3S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(OC2=O)C3=CC(=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C18H12Cl2O3S/c19-13-7-6-12(8-14(13)20)16-9-15(21)17(18(22)23-16)24-10-11-4-2-1-3-5-11/h1-9,21H,10H2
InChIKey
ODTDDEVANCJAME-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-6-(3,4-dichlorophenyl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

377.98843 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.99571 180.1
[M+Na]+ 400.97765 191.7
[M-H]- 376.98115 189.9
[M+NH4]+ 396.02225 192.6
[M+K]+ 416.95159 184.8
[M+H-H2O]+ 360.98569 173.8
[M+HCOO]- 422.98663 188.5
[M+CH3COO]- 437.00228 191.6
[M+Na-2H]- 398.96310 181.5
[M]+ 377.98788 188.0
[M]- 377.98898 188.0
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