CID 164621480

Chembl4869035

Structural Information

Molecular Formula
C16H8F2N2O7
SMILES
C1=CC(=C(C=C1F)F)NC(=O)C2=CC3=CC(=C(C(=C3OC2=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H8F2N2O7/c17-7-1-2-10(9(18)5-7)19-15(23)8-3-6-4-11(20(25)26)12(21)13(22)14(6)27-16(8)24/h1-5,21-22H,(H,19,23)
InChIKey
OPJGNPFWTBMCNS-UHFFFAOYSA-N
Compound name
N-(2,4-difluorophenyl)-7,8-dihydroxy-6-nitro-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

378.02997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.03725 177.3
[M+Na]+ 401.01919 186.1
[M-H]- 377.02269 181.8
[M+NH4]+ 396.06379 186.3
[M+K]+ 416.99313 179.1
[M+H-H2O]+ 361.02723 171.6
[M+HCOO]- 423.02817 196.4
[M+CH3COO]- 437.04382 211.2
[M+Na-2H]- 399.00464 182.7
[M]+ 378.02942 176.5
[M]- 378.03052 176.5
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