CID 483612

182869-10-9

Structural Information

Molecular Formula
C22H19F4N3O3
SMILES
CCN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F
InChI
InChI=1S/C22H19F4N3O3/c1-2-27-5-7-28(8-6-27)20-16(25)10-13-19(18(20)26)29(11-14(21(13)30)22(31)32)17-4-3-12(23)9-15(17)24/h3-4,9-11H,2,5-8H2,1H3,(H,31,32)
InChIKey
DRNMUQPIMQPZRM-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-7-(4-ethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.13626 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.14354 209.5
[M+Na]+ 472.12548 219.7
[M-H]- 448.12898 210.1
[M+NH4]+ 467.17008 214.7
[M+K]+ 488.09942 211.1
[M+H-H2O]+ 432.13352 194.2
[M+HCOO]- 494.13446 217.1
[M+CH3COO]- 508.15011 233.9
[M+Na-2H]- 470.11093 204.8
[M]+ 449.13571 204.3
[M]- 449.13681 204.3
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.