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]+	422.123456	196.3
[M+Na]+	444.105398	205.8
[M-H]-	420.108904	196.4
[M+NH4]+	439.150003	201.8
[M+K]+	460.079338	199.8
[M+H-H2O]+	404.113440	176.4
[M+HCOO]-	466.114381	205.7
[M+CH3COO]-	480.130031	236.7
[M+Na-2H]-	442.090846	196.9
[M]+	421.11563142	184.5
[M]-	421.11672858	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.123456

196.3

[M+Na]+

444.105398

205.8

[M-H]-

420.108904

196.4

[M+NH4]+

439.150003

201.8

[M+K]+

460.079338

199.8

[M+H-H2O]+

404.113440

176.4

[M+HCOO]-

466.114381

205.7

[M+CH3COO]-

480.130031

236.7

[M+Na-2H]-

442.090846

196.9

[M]+

421.11563142

184.5

[M]-

421.11672858

184.5

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