CID 164610737

Chembl4854238

Structural Information

Molecular Formula
C17H10ClFN2O7
SMILES
C1=CC(=C(C=C1F)Cl)CNC(=O)C2=CC3=CC(=C(C(=C3OC2=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H10ClFN2O7/c18-11-5-9(19)2-1-7(11)6-20-16(24)10-3-8-4-12(21(26)27)13(22)14(23)15(8)28-17(10)25/h1-5,22-23H,6H2,(H,20,24)
InChIKey
FGELSJWRJQSPLG-UHFFFAOYSA-N
Compound name
N-[(2-chloro-4-fluorophenyl)methyl]-7,8-dihydroxy-6-nitro-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

408.01605 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.02333 185.8
[M+Na]+ 431.00527 194.5
[M-H]- 407.00877 191.2
[M+NH4]+ 426.04987 194.5
[M+K]+ 446.97921 186.7
[M+H-H2O]+ 391.01331 182.1
[M+HCOO]- 453.01425 201.2
[M+CH3COO]- 467.02990 215.0
[M+Na-2H]- 428.99072 190.7
[M]+ 408.01550 188.9
[M]- 408.01660 188.9
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