PubChemLite - Chembl4130252 (C19H21FN4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)NC)C

InChI

InChI=1S/C19H21FN4O5/c1-19(2)18-23-13(14(25)17(28)24(18)6-7-29-19)16(27)22-9-10-4-5-11(20)8-12(10)15(26)21-3/h4-5,8,25H,6-7,9H2,1-3H3,(H,21,26)(H,22,27)

InChIKey

QOZUICSVLJMIDW-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-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]+	405.15688	194.7
[M+Na]+	427.13882	202.5
[M-H]-	403.14232	198.2
[M+NH4]+	422.18342	203.3
[M+K]+	443.11276	199.9
[M+H-H2O]+	387.14686	184.4
[M+HCOO]-	449.14780	209.3
[M+CH3COO]-	463.16345	228.1
[M+Na-2H]-	425.12427	197.0
[M]+	404.14905	195.3
[M]-	404.15015	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.15688

194.7

[M+Na]+

427.13882

202.5

[M-H]-

403.14232

198.2

[M+NH4]+

422.18342

203.3

[M+K]+

443.11276

199.9

[M+H-H2O]+

387.14686

184.4

[M+HCOO]-

449.14780

209.3

[M+CH3COO]-

463.16345

228.1

[M+Na-2H]-

425.12427

197.0

[M]+

404.14905

195.3

[M]-

404.15015

195.3

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

Chembl4130252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe