PubChemLite - Schembl13917536 (C23H21F2N3O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC(=C(C=C4)F)F)C

InChI

InChI=1S/C23H21F2N3O4/c1-23(2)22-27-18(19(29)21(31)28(22)9-10-32-23)20(30)26-12-14-5-3-4-6-15(14)13-7-8-16(24)17(25)11-13/h3-8,11,29H,9-10,12H2,1-2H3,(H,26,30)

InChIKey

BXMFYTSDXBURHQ-UHFFFAOYSA-N

Compound name

N-[[2-(3,4-difluorophenyl)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]+	442.15730	207.3
[M+Na]+	464.13924	216.7
[M-H]-	440.14274	212.7
[M+NH4]+	459.18384	214.5
[M+K]+	480.11318	211.4
[M+H-H2O]+	424.14728	194.0
[M+HCOO]-	486.14822	220.2
[M+CH3COO]-	500.16387	215.1
[M+Na-2H]-	462.12469	208.4
[M]+	441.14947	206.5
[M]-	441.15057	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.15730

207.3

[M+Na]+

464.13924

216.7

[M-H]-

440.14274

212.7

[M+NH4]+

459.18384

214.5

[M+K]+

480.11318

211.4

[M+H-H2O]+

424.14728

194.0

[M+HCOO]-

486.14822

220.2

[M+CH3COO]-

500.16387

215.1

[M+Na-2H]-

462.12469

208.4

[M]+

441.14947

206.5

[M]-

441.15057

206.5

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

Schembl13917536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe