PubChemLite - Schembl2206793 (C18H21FN4O5S)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1CS(=O)(=O)C

InChI

InChI=1S/C18H21FN4O5S/c1-22-7-8-23-16(13(22)10-29(2,27)28)21-14(15(24)18(23)26)17(25)20-9-11-3-5-12(19)6-4-11/h3-6,13,24H,7-10H2,1-2H3,(H,20,25)

InChIKey

YBLWFVZHWYXLTR-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-9-(methylsulfonylmethyl)-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]+	425.12895	196.9
[M+Na]+	447.11089	205.1
[M-H]-	423.11439	198.1
[M+NH4]+	442.15549	203.4
[M+K]+	463.08483	199.3
[M+H-H2O]+	407.11893	187.1
[M+HCOO]-	469.11987	205.0
[M+CH3COO]-	483.13552	225.6
[M+Na-2H]-	445.09634	198.0
[M]+	424.12112	198.9
[M]-	424.12222	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.12895

196.9

[M+Na]+

447.11089

205.1

[M-H]-

423.11439

198.1

[M+NH4]+

442.15549

203.4

[M+K]+

463.08483

199.3

[M+H-H2O]+

407.11893

187.1

[M+HCOO]-

469.11987

205.0

[M+CH3COO]-

483.13552

225.6

[M+Na-2H]-

445.09634

198.0

[M]+

424.12112

198.9

[M]-

424.12222

198.9

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

Schembl2206793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe