PubChemLite - Schembl4481021 (C22H25ClFN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C(=C2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl)C(=O)N(C)C

InChI

InChI=1S/C22H25ClFN3O4/c1-12(2)10-27-18(21(30)25(3)4)14-7-8-26(20(29)17(14)19(28)22(27)31)11-13-5-6-16(24)15(23)9-13/h5-6,9,12,28H,7-8,10-11H2,1-4H3

InChIKey

IMOSQAKAJBOUME-UHFFFAOYSA-N

Compound name

6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-2-(2-methylpropyl)-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]+	450.15904	203.9
[M+Na]+	472.14098	212.8
[M-H]-	448.14448	207.9
[M+NH4]+	467.18558	212.4
[M+K]+	488.11492	207.5
[M+H-H2O]+	432.14902	194.2
[M+HCOO]-	494.14996	213.3
[M+CH3COO]-	508.16561	239.0
[M+Na-2H]-	470.12643	199.8
[M]+	449.15121	208.2
[M]-	449.15231	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.15904

203.9

[M+Na]+

472.14098

212.8

[M-H]-

448.14448

207.9

[M+NH4]+

467.18558

212.4

[M+K]+

488.11492

207.5

[M+H-H2O]+

432.14902

194.2

[M+HCOO]-

494.14996

213.3

[M+CH3COO]-

508.16561

239.0

[M+Na-2H]-

470.12643

199.8

[M]+

449.15121

208.2

[M]-

449.15231

208.2

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

Schembl4481021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe