PubChemLite - 100490-72-0 (C20H17F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F

InChI

InChI=1S/C20H17F3N4O3/c1-10-8-26(5-4-24-10)19-15(23)7-12-17(28)13(20(29)30)9-27(18(12)25-19)16-3-2-11(21)6-14(16)22/h2-3,6-7,9-10,24H,4-5,8H2,1H3,(H,29,30)

InChIKey

LZLPFPCKKKILRV-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	419.13255	202.1
[M+Na]+	441.11449	211.9
[M-H]-	417.11799	201.5
[M+NH4]+	436.15909	206.3
[M+K]+	457.08843	202.9
[M+H-H2O]+	401.12253	187.7
[M+HCOO]-	463.12347	208.8
[M+CH3COO]-	477.13912	208.1
[M+Na-2H]-	439.09994	199.5
[M]+	418.12472	195.8
[M]-	418.12582	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.13255

202.1

[M+Na]+

441.11449

211.9

[M-H]-

417.11799

201.5

[M+NH4]+

436.15909

206.3

[M+K]+

457.08843

202.9

[M+H-H2O]+

401.12253

187.7

[M+HCOO]-

463.12347

208.8

[M+CH3COO]-

477.13912

208.1

[M+Na-2H]-

439.09994

199.5

[M]+

418.12472

195.8

[M]-

418.12582

195.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

100490-72-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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