PubChemLite - Schembl2205859 (C22H21FN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN3C(=NC(=C(C3=O)O)C(=O)NCC4=CC=C(C=C4)F)C2

InChI

InChI=1S/C22H21FN4O5S/c1-14-2-8-17(9-3-14)33(31,32)26-10-11-27-18(13-26)25-19(20(28)22(27)30)21(29)24-12-15-4-6-16(23)7-5-15/h2-9,28H,10-13H2,1H3,(H,24,29)

InChIKey

PVFIAOKCMWOMQM-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-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]+	473.12895	209.3
[M+Na]+	495.11089	216.9
[M-H]-	471.11439	213.4
[M+NH4]+	490.15549	213.1
[M+K]+	511.08483	210.0
[M+H-H2O]+	455.11893	197.8
[M+HCOO]-	517.11987	217.4
[M+CH3COO]-	531.13552	233.6
[M+Na-2H]-	493.09634	211.2
[M]+	472.12112	210.0
[M]-	472.12222	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.12895

209.3

[M+Na]+

495.11089

216.9

[M-H]-

471.11439

213.4

[M+NH4]+

490.15549

213.1

[M+K]+

511.08483

210.0

[M+H-H2O]+

455.11893

197.8

[M+HCOO]-

517.11987

217.4

[M+CH3COO]-

531.13552

233.6

[M+Na-2H]-

493.09634

211.2

[M]+

472.12112

210.0

[M]-

472.12222

210.0

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

Schembl2205859

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe