PubChemLite - Schembl2207201 (C19H24FN5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1CN(C)C

InChI

InChI=1S/C19H24FN5O3/c1-23(2)11-14-17-22-15(16(26)19(28)25(17)9-8-24(14)3)18(27)21-10-12-4-6-13(20)7-5-12/h4-7,14,26H,8-11H2,1-3H3,(H,21,27)

InChIKey

UVRNEUKTMOCTJR-UHFFFAOYSA-N

Compound name

9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-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]+	390.19358	194.1
[M+Na]+	412.17552	201.1
[M-H]-	388.17902	196.5
[M+NH4]+	407.22012	202.0
[M+K]+	428.14946	196.5
[M+H-H2O]+	372.18356	182.4
[M+HCOO]-	434.18450	209.2
[M+CH3COO]-	448.20015	229.7
[M+Na-2H]-	410.16097	194.8
[M]+	389.18575	193.8
[M]-	389.18685	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.19358

194.1

[M+Na]+

412.17552

201.1

[M-H]-

388.17902

196.5

[M+NH4]+

407.22012

202.0

[M+K]+

428.14946

196.5

[M+H-H2O]+

372.18356

182.4

[M+HCOO]-

434.18450

209.2

[M+CH3COO]-

448.20015

229.7

[M+Na-2H]-

410.16097

194.8

[M]+

389.18575

193.8

[M]-

389.18685

193.8

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

Schembl2207201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe