PubChemLite - Pyrimido[2,1-c][1,4]oxazine-2-carboxamide, n-[[3-[3-(trifluoromethyl)-3h-diazirin-3-yl]phenyl]methyl]-4,6,7,9-tetrahydro-3-hydroxy-9,9-diethyl-4-oxo- (C19H18F3N5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=CC=C3)C4(N=N4)C(F)(F)F)C

InChI

InChI=1S/C19H18F3N5O4/c1-17(2)16-24-12(13(28)15(30)27(16)6-7-31-17)14(29)23-9-10-4-3-5-11(8-10)18(25-26-18)19(20,21)22/h3-5,8,28H,6-7,9H2,1-2H3,(H,23,29)

InChIKey

NXGPAUXZNXTAES-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-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]+	438.13838	208.5
[M+Na]+	460.12032	220.1
[M-H]-	436.12382	210.6
[M+NH4]+	455.16492	210.7
[M+K]+	476.09426	215.1
[M+H-H2O]+	420.12836	196.7
[M+HCOO]-	482.12930	217.7
[M+CH3COO]-	496.14495	228.9
[M+Na-2H]-	458.10577	213.0
[M]+	437.13055	210.6
[M]-	437.13165	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.13838

208.5

[M+Na]+

460.12032

220.1

[M-H]-

436.12382

210.6

[M+NH4]+

455.16492

210.7

[M+K]+

476.09426

215.1

[M+H-H2O]+

420.12836

196.7

[M+HCOO]-

482.12930

217.7

[M+CH3COO]-

496.14495

228.9

[M+Na-2H]-

458.10577

213.0

[M]+

437.13055

210.6

[M]-

437.13165

210.6

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

Pyrimido[2,1-c][1,4]oxazine-2-carboxamide, n-[[3-[3-(trifluoromethyl)-3h-diazirin-3-yl]phenyl]methyl]-4,6,7,9-tetrahydro-3-hydroxy-9,9-diethyl-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe