PubChemLite - Schembl4480852 (C21H23ClFN3O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1=C2CCN(C(=O)C2=C(C(=O)N1C)O)CC3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C21H23ClFN3O4/c1-4-25(5-2)20(29)17-13-8-9-26(11-12-6-7-15(23)14(22)10-12)19(28)16(13)18(27)21(30)24(17)3/h6-7,10,27H,4-5,8-9,11H2,1-3H3

InChIKey

NXNYRXQPGSVALI-UHFFFAOYSA-N

Compound name

6-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-4-hydroxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide

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]+	436.14338	200.8
[M+Na]+	458.12532	210.4
[M-H]-	434.12882	204.9
[M+NH4]+	453.16992	209.9
[M+K]+	474.09926	204.7
[M+H-H2O]+	418.13336	190.9
[M+HCOO]-	480.13430	211.4
[M+CH3COO]-	494.14995	235.2
[M+Na-2H]-	456.11077	198.2
[M]+	435.13555	205.3
[M]-	435.13665	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.14338

200.8

[M+Na]+

458.12532

210.4

[M-H]-

434.12882

204.9

[M+NH4]+

453.16992

209.9

[M+K]+

474.09926

204.7

[M+H-H2O]+

418.13336

190.9

[M+HCOO]-

480.13430

211.4

[M+CH3COO]-

494.14995

235.2

[M+Na-2H]-

456.11077

198.2

[M]+

435.13555

205.3

[M]-

435.13665

205.3

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

Schembl4480852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe