CID 461430

Pd 119035

Structural Information

Molecular Formula
C16H18F2N4O3
SMILES
CNN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCC(C3)CN)F)C(=O)O
InChI
InChI=1S/C16H18F2N4O3/c1-20-22-7-10(16(24)25)15(23)9-4-11(17)14(12(18)13(9)22)21-3-2-8(5-19)6-21/h4,7-8,20H,2-3,5-6,19H2,1H3,(H,24,25)
InChIKey
DAFFWCHEDYXIEL-UHFFFAOYSA-N
Compound name
7-[3-(aminomethyl)pyrrolidin-1-yl]-6,8-difluoro-1-(methylamino)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

352.1347 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14198 179.5
[M+Na]+ 375.12392 188.5
[M-H]- 351.12742 181.2
[M+NH4]+ 370.16852 191.7
[M+K]+ 391.09786 182.9
[M+H-H2O]+ 335.13196 169.6
[M+HCOO]- 397.13290 195.8
[M+CH3COO]- 411.14855 218.8
[M+Na-2H]- 373.10937 177.5
[M]+ 352.13415 175.9
[M]- 352.13525 175.9
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