CID 3013133

4-(2-chloro-4-fluoro-phenyl)sulfanyl-6-fluoro-chromen-2-one

Structural Information

Molecular Formula
C15H7ClF2O2S
SMILES
C1=CC2=C(C=C1F)C(=CC(=O)O2)SC3=C(C=C(C=C3)F)Cl
InChI
InChI=1S/C15H7ClF2O2S/c16-11-6-9(18)2-4-13(11)21-14-7-15(19)20-12-3-1-8(17)5-10(12)14/h1-7H
InChIKey
NKEULARHYWYLOX-UHFFFAOYSA-N
Compound name
4-(2-chloro-4-fluorophenyl)sulfanyl-6-fluorochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

323.98233 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.98961 163.4
[M+Na]+ 346.97155 177.0
[M-H]- 322.97505 170.5
[M+NH4]+ 342.01615 179.6
[M+K]+ 362.94549 170.8
[M+H-H2O]+ 306.97959 155.6
[M+HCOO]- 368.98053 175.4
[M+CH3COO]- 382.99618 176.4
[M+Na-2H]- 344.95700 167.1
[M]+ 323.98178 168.9
[M]- 323.98288 168.9
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