PubChemLite - Schembl13917341 (C19H21FN4O5)

Structural Information

Molecular Formula

SMILES

CCC1C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)NC

InChI

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

InChIKey

CMNRPXPSWYAFHU-UHFFFAOYSA-N

Compound name

9-ethyl-N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[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	195.9
[M+Na]+	427.13882	202.7
[M-H]-	403.14232	199.2
[M+NH4]+	422.18342	202.5
[M+K]+	443.11276	199.5
[M+H-H2O]+	387.14686	184.9
[M+HCOO]-	449.14780	210.6
[M+CH3COO]-	463.16345	228.6
[M+Na-2H]-	425.12427	196.8
[M]+	404.14905	196.1
[M]-	404.15015	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.15688

195.9

[M+Na]+

427.13882

202.7

[M-H]-

403.14232

199.2

[M+NH4]+

422.18342

202.5

[M+K]+

443.11276

199.5

[M+H-H2O]+

387.14686

184.9

[M+HCOO]-

449.14780

210.6

[M+CH3COO]-

463.16345

228.6

[M+Na-2H]-

425.12427

196.8

[M]+

404.14905

196.1

[M]-

404.15015

196.1

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

Schembl13917341

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe