CID 513147

1-benzyl-7-(2,5-dioxopiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H16FN3O5
SMILES
C1C(=O)N(CC(=O)N1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC4=CC=CC=C4)F
InChI
InChI=1S/C21H16FN3O5/c22-15-6-13-16(7-17(15)25-11-18(26)23-8-19(25)27)24(9-12-4-2-1-3-5-12)10-14(20(13)28)21(29)30/h1-7,10H,8-9,11H2,(H,23,26)(H,29,30)
InChIKey
VVZUGPVJCJSIGW-UHFFFAOYSA-N
Compound name
1-benzyl-7-(2,5-dioxopiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.1074 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.11468 196.3
[M+Na]+ 432.09662 204.6
[M-H]- 408.10012 199.2
[M+NH4]+ 427.14122 201.6
[M+K]+ 448.07056 197.4
[M+H-H2O]+ 392.10466 183.9
[M+HCOO]- 454.10560 206.9
[M+CH3COO]- 468.12125 221.9
[M+Na-2H]- 430.08207 195.7
[M]+ 409.10685 192.8
[M]- 409.10795 192.8
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

No patent data available for this compound.