CID 185174

2-(4-chloro-3-nitrophenyl)chromen-4-one

Structural Information

Molecular Formula
C15H8ClNO4
SMILES
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H8ClNO4/c16-11-6-5-9(7-12(11)17(19)20)15-8-13(18)10-3-1-2-4-14(10)21-15/h1-8H
InChIKey
YDQBNIDWVWSZQA-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-nitrophenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

301.0142 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.02148 163.8
[M+Na]+ 324.00342 173.6
[M-H]- 300.00692 172.6
[M+NH4]+ 319.04802 178.5
[M+K]+ 339.97736 165.6
[M+H-H2O]+ 284.01146 161.1
[M+HCOO]- 346.01240 183.4
[M+CH3COO]- 360.02805 196.2
[M+Na-2H]- 321.98887 172.6
[M]+ 301.01365 167.4
[M]- 301.01475 167.4
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