CID 488331

Chembl1193818

Structural Information

Molecular Formula
C17H18F4N4O3
SMILES
C1CN(CCN1)C2=C(C=C3C(=O)C(=CN(C3=N2)C(CF)(CF)CF)C(=O)O)F
InChI
InChI=1S/C17H18F4N4O3/c18-7-17(8-19,9-20)25-6-11(16(27)28)13(26)10-5-12(21)15(23-14(10)25)24-3-1-22-2-4-24/h5-6,22H,1-4,7-9H2,(H,27,28)
InChIKey
SHTKKXFERYDICJ-UHFFFAOYSA-N
Compound name
1-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.1315 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13878 194.7
[M+Na]+ 425.12072 202.4
[M-H]- 401.12422 188.7
[M+NH4]+ 420.16532 199.5
[M+K]+ 441.09466 194.8
[M+H-H2O]+ 385.12876 181.1
[M+HCOO]- 447.12970 198.7
[M+CH3COO]- 461.14535 218.9
[M+Na-2H]- 423.10617 194.1
[M]+ 402.13095 186.9
[M]- 402.13205 186.9
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.