PubChemLite - Schembl2207030 (C18H22FN5O3)

Structural Information

Molecular Formula

SMILES

CN(C)CC1C2=NC(=C(C(=O)N2CCN1)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C18H22FN5O3/c1-23(2)10-13-16-22-14(15(25)18(27)24(16)8-7-20-13)17(26)21-9-11-3-5-12(19)6-4-11/h3-6,13,20,25H,7-10H2,1-2H3,(H,21,26)

InChIKey

GSYNKCKZSRGEIN-UHFFFAOYSA-N

Compound name

9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrazino[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]+	376.17793	188.6
[M+Na]+	398.15987	194.8
[M-H]-	374.16337	189.5
[M+NH4]+	393.20447	196.1
[M+K]+	414.13381	189.6
[M+H-H2O]+	358.16791	177.3
[M+HCOO]-	420.16885	202.7
[M+CH3COO]-	434.18450	223.3
[M+Na-2H]-	396.14532	190.2
[M]+	375.17010	185.8
[M]-	375.17120	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.17793

188.6

[M+Na]+

398.15987

194.8

[M-H]-

374.16337

189.5

[M+NH4]+

393.20447

196.1

[M+K]+

414.13381

189.6

[M+H-H2O]+

358.16791

177.3

[M+HCOO]-

420.16885

202.7

[M+CH3COO]-

434.18450

223.3

[M+Na-2H]-

396.14532

190.2

[M]+

375.17010

185.8

[M]-

375.17120

185.8

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

Schembl2207030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe