PubChemLite - Schembl13917378 (C20H24FN3O4)

Structural Information

Molecular Formula

SMILES

CCC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=C(C=C3)F)C)CC

InChI

InChI=1S/C20H24FN3O4/c1-4-20(5-2)19-23-15(16(25)18(27)24(19)8-9-28-20)17(26)22-11-13-6-7-14(21)12(3)10-13/h6-7,10,25H,4-5,8-9,11H2,1-3H3,(H,22,26)

InChIKey

DYTRQFNSQQFWQN-UHFFFAOYSA-N

Compound name

9,9-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-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]+	390.18236	193.9
[M+Na]+	412.16430	202.5
[M-H]-	388.16780	197.2
[M+NH4]+	407.20890	203.8
[M+K]+	428.13824	198.6
[M+H-H2O]+	372.17234	183.4
[M+HCOO]-	434.17328	207.8
[M+CH3COO]-	448.18893	223.4
[M+Na-2H]-	410.14975	195.8
[M]+	389.17453	195.4
[M]-	389.17563	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.18236

193.9

[M+Na]+

412.16430

202.5

[M-H]-

388.16780

197.2

[M+NH4]+

407.20890

203.8

[M+K]+

428.13824

198.6

[M+H-H2O]+

372.17234

183.4

[M+HCOO]-

434.17328

207.8

[M+CH3COO]-

448.18893

223.4

[M+Na-2H]-

410.14975

195.8

[M]+

389.17453

195.4

[M]-

389.17563

195.4

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

Schembl13917378

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe