CID 488559

Schembl7507583

Structural Information

Molecular Formula
C21H19F2N3O3
SMILES
CN1CCN(CC1)C2=C(C3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C21H19F2N3O3/c1-24-7-9-25(10-8-24)19-16(22)12-26-18(17(19)23)14(13-5-3-2-4-6-13)11-15(20(26)27)21(28)29/h2-6,11-12H,7-10H2,1H3,(H,28,29)
InChIKey
AKJABJODPGEAHW-UHFFFAOYSA-N
Compound name
7,9-difluoro-8-(4-methylpiperazin-1-yl)-4-oxo-1-phenylquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

399.13943 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14671 196.8
[M+Na]+ 422.12865 205.6
[M-H]- 398.13215 199.6
[M+NH4]+ 417.17325 203.6
[M+K]+ 438.10259 198.1
[M+H-H2O]+ 382.13669 183.2
[M+HCOO]- 444.13763 207.1
[M+CH3COO]- 458.15328 204.1
[M+Na-2H]- 420.11410 195.4
[M]+ 399.13888 192.5
[M]- 399.13998 192.5
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.