CID 478721

Chembl288661

Structural Information

Molecular Formula
C21H14FN3O3
SMILES
C1=CC(=CC=C1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=[N+](C=C4)[O-])C(=O)N)F
InChI
InChI=1S/C21H14FN3O3/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24(28)10-8-13/h1-12H,(H2,23,27)
InChIKey
GESJKXKEFUEEGW-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-7-(1-oxidopyridin-1-ium-4-yl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

375.10193 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10921 188.4
[M+Na]+ 398.09115 197.0
[M-H]- 374.09465 194.1
[M+NH4]+ 393.13575 196.4
[M+K]+ 414.06509 184.8
[M+H-H2O]+ 358.09919 180.6
[M+HCOO]- 420.10013 206.2
[M+CH3COO]- 434.11578 211.7
[M+Na-2H]- 396.07660 193.4
[M]+ 375.10138 184.6
[M]- 375.10248 184.6
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