CID 164622109

Chembl4861999

Structural Information

Molecular Formula
C16H9FN2O7
SMILES
C1=CC(=CC=C1NC(=O)C2=CC3=CC(=C(C(=C3OC2=O)O)O)[N+](=O)[O-])F
InChI
InChI=1S/C16H9FN2O7/c17-8-1-3-9(4-2-8)18-15(22)10-5-7-6-11(19(24)25)12(20)13(21)14(7)26-16(10)23/h1-6,20-21H,(H,18,22)
InChIKey
MAOGBJIEZYOANA-UHFFFAOYSA-N
Compound name
N-(4-fluorophenyl)-7,8-dihydroxy-6-nitro-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

360.03937 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.04665 174.0
[M+Na]+ 383.02859 181.9
[M-H]- 359.03209 179.6
[M+NH4]+ 378.07319 183.5
[M+K]+ 399.00253 175.3
[M+H-H2O]+ 343.03663 169.1
[M+HCOO]- 405.03757 194.2
[M+CH3COO]- 419.05322 207.1
[M+Na-2H]- 381.01404 180.6
[M]+ 360.03882 173.8
[M]- 360.03992 173.8
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