PubChemLite - Schembl2204167 (C18H18FN7O3)

Structural Information

Molecular Formula

SMILES

C1CN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)CN1CC4=NNN=C4

InChI

InChI=1S/C18H18FN7O3/c19-12-3-1-11(2-4-12)7-20-17(28)15-16(27)18(29)26-6-5-25(10-14(26)22-15)9-13-8-21-24-23-13/h1-4,8,27H,5-7,9-10H2,(H,20,28)(H,21,23,24)

InChIKey

PHIXPIRRGOJFNC-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2H-triazol-4-ylmethyl)-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]+	400.15278	193.2
[M+Na]+	422.13472	201.1
[M-H]-	398.13822	193.1
[M+NH4]+	417.17932	196.7
[M+K]+	438.10866	193.1
[M+H-H2O]+	382.14276	180.4
[M+HCOO]-	444.14370	203.8
[M+CH3COO]-	458.15935	199.4
[M+Na-2H]-	420.12017	194.4
[M]+	399.14495	189.8
[M]-	399.14605	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.15278

193.2

[M+Na]+

422.13472

201.1

[M-H]-

398.13822

193.1

[M+NH4]+

417.17932

196.7

[M+K]+

438.10866

193.1

[M+H-H2O]+

382.14276

180.4

[M+HCOO]-

444.14370

203.8

[M+CH3COO]-

458.15935

199.4

[M+Na-2H]-

420.12017

194.4

[M]+

399.14495

189.8

[M]-

399.14605

189.8

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

Schembl2204167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe