PubChemLite - Bace1-in-1 (C18H14F3N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1

InChIKey

DVMUZHLUMHPCGZ-QGZVFWFLSA-N

Compound name

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-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]+	390.11723	185.0
[M+Na]+	412.09917	195.1
[M+NH4]+	407.14377	187.6
[M+K]+	428.07311	183.5
[M-H]-	388.10267	178.9
[M+Na-2H]-	410.08462	189.5
[M]+	389.10940	184.0
[M]-	389.11050	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.11723

185.0

[M+Na]+

412.09917

195.1

[M+NH4]+

407.14377

187.6

[M+K]+

428.07311

183.5

[M-H]-

388.10267

178.9

[M+Na-2H]-

410.08462

189.5

[M]+

389.10940

184.0

[M]-

389.11050

184.0

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

Bace1-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe