PubChemLite - 4h-pyrazino[1,2-a]pyrimidine-2-carboxamide, n-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-8-(trifluoro)acetyl-3-hydroxy-4-oxo- (C17H14F4N4O4)

Structural Information

Molecular Formula

SMILES

C1CN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)CN1C(=O)C(F)(F)F

InChI

InChI=1S/C17H14F4N4O4/c18-10-3-1-9(2-4-10)7-22-14(27)12-13(26)15(28)25-6-5-24(8-11(25)23-12)16(29)17(19,20)21/h1-4,26H,5-8H2,(H,22,27)

InChIKey

ABLJFVMUWXTYJA-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(2,2,2-trifluoroacetyl)-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]+	415.10240	192.5
[M+Na]+	437.08434	200.8
[M-H]-	413.08784	189.9
[M+NH4]+	432.12894	198.6
[M+K]+	453.05828	195.0
[M+H-H2O]+	397.09238	179.4
[M+HCOO]-	459.09332	201.4
[M+CH3COO]-	473.10897	223.7
[M+Na-2H]-	435.06979	193.3
[M]+	414.09457	186.8
[M]-	414.09567	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.10240

192.5

[M+Na]+

437.08434

200.8

[M-H]-

413.08784

189.9

[M+NH4]+

432.12894

198.6

[M+K]+

453.05828

195.0

[M+H-H2O]+

397.09238

179.4

[M+HCOO]-

459.09332

201.4

[M+CH3COO]-

473.10897

223.7

[M+Na-2H]-

435.06979

193.3

[M]+

414.09457

186.8

[M]-

414.09567

186.8

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

4h-pyrazino[1,2-a]pyrimidine-2-carboxamide, n-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-8-(trifluoro)acetyl-3-hydroxy-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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