PubChemLite - N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (C18H17F4N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H17F4N3O4/c1-17(2)16-24-12(13(26)15(28)25(16)3-4-29-17)14(27)23-8-9-5-10(18(20,21)22)7-11(19)6-9/h5-7,26H,3-4,8H2,1-2H3,(H,23,27)

InChIKey

XSPKRKIFSTZHFA-UHFFFAOYSA-N

Compound name

N-[[3-fluoro-5-(trifluoromethyl)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]+	416.12278	195.4
[M+Na]+	438.10472	205.5
[M-H]-	414.10822	195.3
[M+NH4]+	433.14932	204.2
[M+K]+	454.07866	201.3
[M+H-H2O]+	398.11276	183.2
[M+HCOO]-	460.11370	205.2
[M+CH3COO]-	474.12935	225.4
[M+Na-2H]-	436.09017	197.7
[M]+	415.11495	192.3
[M]-	415.11605	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.12278

195.4

[M+Na]+

438.10472

205.5

[M-H]-

414.10822

195.3

[M+NH4]+

433.14932

204.2

[M+K]+

454.07866

201.3

[M+H-H2O]+

398.11276

183.2

[M+HCOO]-

460.11370

205.2

[M+CH3COO]-

474.12935

225.4

[M+Na-2H]-

436.09017

197.7

[M]+

415.11495

192.3

[M]-

415.11605

192.3

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

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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