PubChemLite - Cp-293019 (C19H22F2N4O)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CN(CCN2C[C@@H]1COC3=CC=C(C=C3)F)C4=NC=C(C=N4)F

InChI

InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17+/m1/s1

InChIKey

QXWNESOGWFJDFR-PBHICJAKSA-N

Compound name

(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

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]+	361.18346	189.4
[M+Na]+	383.16540	194.9
[M-H]-	359.16890	190.1
[M+NH4]+	378.21000	196.4
[M+K]+	399.13934	187.6
[M+H-H2O]+	343.17344	174.0
[M+HCOO]-	405.17438	198.0
[M+CH3COO]-	419.19003	195.6
[M+Na-2H]-	381.15085	190.4
[M]+	360.17563	181.6
[M]-	360.17673	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.18346

189.4

[M+Na]+

383.16540

194.9

[M-H]-

359.16890

190.1

[M+NH4]+

378.21000

196.4

[M+K]+

399.13934

187.6

[M+H-H2O]+

343.17344

174.0

[M+HCOO]-

405.17438

198.0

[M+CH3COO]-

419.19003

195.6

[M+Na-2H]-

381.15085

190.4

[M]+

360.17563

181.6

[M]-

360.17673

181.6

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

Cp-293019

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe