CID 479043

1-cyclopropyl-6-fluoro-7-[(2-methoxyphenyl)methylamino]-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H19FN2O4
SMILES
COC1=CC=CC=C1CNC2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C21H19FN2O4/c1-28-19-5-3-2-4-12(19)10-23-17-9-18-14(8-16(17)22)20(25)15(21(26)27)11-24(18)13-6-7-13/h2-5,8-9,11,13,23H,6-7,10H2,1H3,(H,26,27)
InChIKey
LKBDSSLTCCVTJW-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-7-[(2-methoxyphenyl)methylamino]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.13287 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14015 186.3
[M+Na]+ 405.12209 196.5
[M-H]- 381.12559 193.9
[M+NH4]+ 400.16669 192.3
[M+K]+ 421.09603 189.6
[M+H-H2O]+ 365.13013 176.3
[M+HCOO]- 427.13107 205.4
[M+CH3COO]- 441.14672 223.8
[M+Na-2H]- 403.10754 188.2
[M]+ 382.13232 190.4
[M]- 382.13342 190.4
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.