CID 465557

Pd 161317

Structural Information

Molecular Formula
C20H26FN3O3
SMILES
CCC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C20H26FN3O3/c1-5-12-10-23(7-6-22-12)17-9-16-13(8-15(17)21)18(25)14(19(26)27)11-24(16)20(2,3)4/h8-9,11-12,22H,5-7,10H2,1-4H3,(H,26,27)
InChIKey
IFZOEFXNKPZKMH-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

375.19583 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.20311 194.2
[M+Na]+ 398.18505 201.4
[M-H]- 374.18855 193.6
[M+NH4]+ 393.22965 202.1
[M+K]+ 414.15899 195.1
[M+H-H2O]+ 358.19309 184.2
[M+HCOO]- 420.19403 201.8
[M+CH3COO]- 434.20968 217.6
[M+Na-2H]- 396.17050 193.2
[M]+ 375.19528 190.6
[M]- 375.19638 190.6
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.