CID 483608

182868-50-4

Structural Information

Molecular Formula
C20H21F4N3O3
SMILES
CCN1CCN(CC1)C2=C(C=C3C(=C2C(F)(F)F)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C20H21F4N3O3/c1-2-25-5-7-26(8-6-25)17-14(21)9-12-16(15(17)20(22,23)24)27(11-3-4-11)10-13(18(12)28)19(29)30/h9-11H,2-8H2,1H3,(H,29,30)
InChIKey
PUFKGBBADJSTFI-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.15192 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.15920 203.3
[M+Na]+ 450.14114 213.3
[M-H]- 426.14464 203.7
[M+NH4]+ 445.18574 205.1
[M+K]+ 466.11508 204.5
[M+H-H2O]+ 410.14918 190.1
[M+HCOO]- 472.15012 209.9
[M+CH3COO]- 486.16577 228.9
[M+Na-2H]- 448.12659 200.1
[M]+ 427.15137 199.7
[M]- 427.15247 199.7
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.