PubChemLite - Oxazine 89 (C19H15F4N5O2)

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F

InChI

InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1

InChIKey

MELQHVBGGSKVJQ-YJBOKZPZSA-N

Compound name

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-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]+	422.12346	194.0
[M+Na]+	444.10540	202.2
[M+NH4]+	439.15000	194.2
[M+K]+	460.07934	192.9
[M-H]-	420.10890	186.1
[M+Na-2H]-	442.09085	195.7
[M]+	421.11563	192.0
[M]-	421.11673	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.12346

194.0

[M+Na]+

444.10540

202.2

[M+NH4]+

439.15000

194.2

[M+K]+

460.07934

192.9

[M-H]-

420.10890

186.1

[M+Na-2H]-

442.09085

195.7

[M]+

421.11563

192.0

[M]-

421.11673

192.0

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

Oxazine 89

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe