CID 3009594

7-(2-fluoroethylamino)-6-nitro-4-oxo-1-vinyl-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C14H12FN3O5
SMILES
C=CN1C=C(C(=O)C2=CC(=C(C=C21)NCCF)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H12FN3O5/c1-2-17-7-9(14(20)21)13(19)8-5-12(18(22)23)10(6-11(8)17)16-4-3-15/h2,5-7,16H,1,3-4H2,(H,20,21)
InChIKey
DHBQPCIRESKFKT-UHFFFAOYSA-N
Compound name
1-ethenyl-7-(2-fluoroethylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.0761 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08338 165.6
[M+Na]+ 344.06532 173.8
[M-H]- 320.06882 166.9
[M+NH4]+ 339.10992 178.0
[M+K]+ 360.03926 165.4
[M+H-H2O]+ 304.07336 161.8
[M+HCOO]- 366.07430 186.5
[M+CH3COO]- 380.08995 203.2
[M+Na-2H]- 342.05077 171.2
[M]+ 321.07555 165.0
[M]- 321.07665 165.0
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

No patent data available for this compound.