CID 488330

Chembl1189214

Structural Information

Molecular Formula
C17H19F3N4O3
SMILES
CC(CF)(CF)N1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O
InChI
InChI=1S/C17H19F3N4O3/c1-17(8-18,9-19)24-7-11(16(26)27)13(25)10-6-12(20)15(22-14(10)24)23-4-2-21-3-5-23/h6-7,21H,2-5,8-9H2,1H3,(H,26,27)
InChIKey
YURUFSNYFMDOMX-UHFFFAOYSA-N
Compound name
1-(1,3-difluoro-2-methylpropan-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

384.14093 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14821 191.9
[M+Na]+ 407.13015 199.6
[M-H]- 383.13365 187.4
[M+NH4]+ 402.17475 197.5
[M+K]+ 423.10409 192.5
[M+H-H2O]+ 367.13819 179.3
[M+HCOO]- 429.13913 197.0
[M+CH3COO]- 443.15478 216.2
[M+Na-2H]- 405.11560 191.9
[M]+ 384.14038 185.3
[M]- 384.14148 185.3
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.