CID 164609792

Chembl4857541

Structural Information

Molecular Formula
C17H11FN2O7
SMILES
C1=CC(=CC(=C1)F)CNC(=O)C2=CC3=CC(=C(C(=C3OC2=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H11FN2O7/c18-10-3-1-2-8(4-10)7-19-16(23)11-5-9-6-12(20(25)26)13(21)14(22)15(9)27-17(11)24/h1-6,21-22H,7H2,(H,19,23)
InChIKey
OYDQQSFSVCXOKN-UHFFFAOYSA-N
Compound name
N-[(3-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

374.05502 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.06230 178.8
[M+Na]+ 397.04424 186.2
[M-H]- 373.04774 184.2
[M+NH4]+ 392.08884 187.7
[M+K]+ 413.01818 179.4
[M+H-H2O]+ 357.05228 173.7
[M+HCOO]- 419.05322 198.7
[M+CH3COO]- 433.06887 210.1
[M+Na-2H]- 395.02969 184.9
[M]+ 374.05447 178.9
[M]- 374.05557 178.9
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