CID 3012840

Chembl189394

Structural Information

Molecular Formula
C21H21FN4O3
SMILES
CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=CC=C4F)N)C(=O)O
InChI
InChI=1S/C21H21FN4O3/c1-24-12-14(21(28)29)20(27)13-10-16(23)19(11-18(13)24)26-8-6-25(7-9-26)17-5-3-2-4-15(17)22/h2-5,10-12H,6-9,23H2,1H3,(H,28,29)
InChIKey
PQUJQOOSNGBPII-UHFFFAOYSA-N
Compound name
6-amino-7-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.15976 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16704 197.4
[M+Na]+ 419.14898 205.4
[M-H]- 395.15248 201.2
[M+NH4]+ 414.19358 203.9
[M+K]+ 435.12292 198.2
[M+H-H2O]+ 379.15702 184.9
[M+HCOO]- 441.15796 209.3
[M+CH3COO]- 455.17361 204.7
[M+Na-2H]- 417.13443 196.6
[M]+ 396.15921 192.8
[M]- 396.16031 192.8
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.