PubChemLite - Pyrimido[2,1-c][1,4]oxazine-2-carboxamide, n-[[3-[3-(trifluoromethyl)-3-diaziridinyl]phenyl]methyl]-4,6,7,9-tetrahydro-3-hydroxy-9,9-diethyl-4-oxo- (C19H20F3N5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=CC=C3)C4(NN4)C(F)(F)F)C

InChI

InChI=1S/C19H20F3N5O4/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/h3-5,8,25-26,28H,6-7,9H2,1-2H3,(H,23,29)

InChIKey

WPSZKOTYGRPSES-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[[3-[3-(trifluoromethyl)diaziridin-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]+	440.15401	206.8
[M+Na]+	462.13595	216.8
[M-H]-	438.13945	206.1
[M+NH4]+	457.18055	207.7
[M+K]+	478.10989	210.6
[M+H-H2O]+	422.14399	196.0
[M+HCOO]-	484.14493	211.9
[M+CH3COO]-	498.16058	225.5
[M+Na-2H]-	460.12140	210.1
[M]+	439.14618	204.6
[M]-	439.14728	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.15401

206.8

[M+Na]+

462.13595

216.8

[M-H]-

438.13945

206.1

[M+NH4]+

457.18055

207.7

[M+K]+

478.10989

210.6

[M+H-H2O]+

422.14399

196.0

[M+HCOO]-

484.14493

211.9

[M+CH3COO]-

498.16058

225.5

[M+Na-2H]-

460.12140

210.1

[M]+

439.14618

204.6

[M]-

439.14728

204.6

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)-3-diaziridinyl]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