PubChemLite - 9-fluoro-2,3-dihydro-3-methyl-10-(4-(2-pyridyl)-1-piperazinyl)-7-oxo-7h-pyrido(1,2,3-de)(1,4)benzoxazine-6-carboxylic acid (C22H21FN4O4)

Structural Information

Molecular Formula

SMILES

CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C5=CC=CC=N5)F)C(=O)O

InChI

InChI=1S/C22H21FN4O4/c1-13-12-31-21-18-14(20(28)15(22(29)30)11-27(13)18)10-16(23)19(21)26-8-6-25(7-9-26)17-4-2-3-5-24-17/h2-5,10-11,13H,6-9,12H2,1H3,(H,29,30)

InChIKey

DAWSJTKBAXUVRR-UHFFFAOYSA-N

Compound name

7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-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]+	425.16198	205.7
[M+Na]+	447.14392	212.9
[M-H]-	423.14742	208.5
[M+NH4]+	442.18852	209.4
[M+K]+	463.11786	207.0
[M+H-H2O]+	407.15196	191.3
[M+HCOO]-	469.15290	211.2
[M+CH3COO]-	483.16855	211.5
[M+Na-2H]-	445.12937	205.9
[M]+	424.15415	202.8
[M]-	424.15525	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.16198

205.7

[M+Na]+

447.14392

212.9

[M-H]-

423.14742

208.5

[M+NH4]+

442.18852

209.4

[M+K]+

463.11786

207.0

[M+H-H2O]+

407.15196

191.3

[M+HCOO]-

469.15290

211.2

[M+CH3COO]-

483.16855

211.5

[M+Na-2H]-

445.12937

205.9

[M]+

424.15415

202.8

[M]-

424.15525

202.8

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

9-fluoro-2,3-dihydro-3-methyl-10-(4-(2-pyridyl)-1-piperazinyl)-7-oxo-7h-pyrido(1,2,3-de)(1,4)benzoxazine-6-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe