CID 5393180

31913-52-7

Structural Information

Molecular Formula
C16H11ClO3
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3
InChIKey
XHEYZPULKRBNFS-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

286.03967 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04695 160.3
[M+Na]+ 309.02889 172.7
[M-H]- 285.03239 168.6
[M+NH4]+ 304.07349 176.7
[M+K]+ 325.00283 167.7
[M+H-H2O]+ 269.03693 153.9
[M+HCOO]- 331.03787 177.6
[M+CH3COO]- 345.05352 173.8
[M+Na-2H]- 307.01434 166.7
[M]+ 286.03912 165.6
[M]- 286.04022 165.6
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