CID 9999276

4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

Structural Information

Molecular Formula
C21H13N3O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=C3C(=CC(=N2)C4=CC=C(C=C4)C(=O)O)C=CC=N3
InChI
InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
InChIKey
QTNUWEKKZHSUQO-UHFFFAOYSA-N
Compound name
4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

13
Patents

371.0906 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09788 184.9
[M+Na]+ 394.07982 190.9
[M-H]- 370.08332 191.7
[M+NH4]+ 389.12442 192.4
[M+K]+ 410.05376 180.9
[M+H-H2O]+ 354.08786 177.6
[M+HCOO]- 416.08880 203.5
[M+CH3COO]- 430.10445 210.1
[M+Na-2H]- 392.06527 192.2
[M]+ 371.09005 182.8
[M]- 371.09115 182.8
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