CID 482670

7-(4-acetonylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C19H21F2N3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(CC3)CC(=O)C)F)C(=O)O
InChI
InChI=1S/C19H21F2N3O4/c1-3-23-10-13(19(27)28)18(26)12-8-14(20)17(15(21)16(12)23)24-6-4-22(5-7-24)9-11(2)25/h8,10H,3-7,9H2,1-2H3,(H,27,28)
InChIKey
SQHORZJZCUMBLU-UHFFFAOYSA-N
Compound name
1-ethyl-6,8-difluoro-4-oxo-7-[4-(2-oxopropyl)piperazin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.15002 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15730 192.4
[M+Na]+ 416.13924 200.8
[M-H]- 392.14274 192.0
[M+NH4]+ 411.18384 200.0
[M+K]+ 432.11318 195.1
[M+H-H2O]+ 376.14728 180.8
[M+HCOO]- 438.14822 201.7
[M+CH3COO]- 452.16387 223.5
[M+Na-2H]- 414.12469 189.1
[M]+ 393.14947 190.3
[M]- 393.15057 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.