CID 488383

Chembl27029

Structural Information

Molecular Formula
C19H23F2N3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)CF)F)C(=O)O
InChI
InChI=1S/C19H23F2N3O3/c1-19(2,3)24-10-13(18(26)27)17(25)12-6-14(21)16(7-15(12)24)23-5-4-22-11(8-20)9-23/h6-7,10-11,22H,4-5,8-9H2,1-3H3,(H,26,27)
InChIKey
ASXNBCZKIRPSCF-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-7-[3-(fluoromethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.17075 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17803 193.0
[M+Na]+ 402.15997 200.8
[M-H]- 378.16347 191.3
[M+NH4]+ 397.20457 200.8
[M+K]+ 418.13391 194.2
[M+H-H2O]+ 362.16801 182.2
[M+HCOO]- 424.16895 199.9
[M+CH3COO]- 438.18460 217.3
[M+Na-2H]- 400.14542 191.9
[M]+ 379.17020 188.0
[M]- 379.17130 188.0
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.