CID 71946

Nifuroquine

Structural Information

Molecular Formula
C14H8N2O6
SMILES
C1=CC=C2C(=C1)C(=CC(=[N+]2[O-])C(=O)O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O6/c17-14(18)11-7-9(12-5-6-13(22-12)16(20)21)8-3-1-2-4-10(8)15(11)19/h1-7H,(H,17,18)
InChIKey
HOWCLZBHAPFFAN-UHFFFAOYSA-N
Compound name
4-(5-nitrofuran-2-yl)-1-oxidoquinolin-1-ium-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

388
Patents

300.03824 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.045516 165.0
[M+Na]+ 323.027458 172.4
[M-H]- 299.030964 170.6
[M+NH4]+ 318.072063 176.7
[M+K]+ 339.001398 161.1
[M+H-H2O]+ 283.035500 166.3
[M+HCOO]- 345.036441 186.2
[M+CH3COO]- 359.052091 185.2
[M+Na-2H]- 321.012906 174.2
[M]+ 300.03769142 164.3
[M]- 300.03878858 164.3
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