CID 465561

Pd161316

Structural Information

Molecular Formula
C20H26FN3O3
SMILES
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C20H26FN3O3/c1-5-22-6-8-23(9-7-22)17-11-16-13(10-15(17)21)18(25)14(19(26)27)12-24(16)20(2,3)4/h10-12H,5-9H2,1-4H3,(H,26,27)
InChIKey
WMZXJTVNBGZFCT-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

375.19583 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.20311 193.7
[M+Na]+ 398.18505 201.4
[M-H]- 374.18855 194.5
[M+NH4]+ 393.22965 202.3
[M+K]+ 414.15899 195.9
[M+H-H2O]+ 358.19309 183.3
[M+HCOO]- 420.19403 202.8
[M+CH3COO]- 434.20968 219.8
[M+Na-2H]- 396.17050 193.1
[M]+ 375.19528 191.9
[M]- 375.19638 191.9
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

No patent data available for this compound.