PubChemLite - Schembl2207126 (C19H24FN5O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CC1C2=NC(=C(C(=O)N2CCN1S(=O)(=O)C)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C19H24FN5O5S/c1-23(2)11-14-17-22-15(18(27)21-10-12-4-6-13(20)7-5-12)16(26)19(28)24(17)8-9-25(14)31(3,29)30/h4-7,14,26H,8-11H2,1-3H3,(H,21,27)

InChIKey

CANKSIBADOVDKG-UHFFFAOYSA-N

Compound name

9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methylsulfonyl-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]+	454.15550	203.3
[M+Na]+	476.13744	210.1
[M-H]-	452.14094	205.5
[M+NH4]+	471.18204	208.8
[M+K]+	492.11138	205.6
[M+H-H2O]+	436.14548	193.0
[M+HCOO]-	498.14642	212.5
[M+CH3COO]-	512.16207	236.9
[M+Na-2H]-	474.12289	204.5
[M]+	453.14767	206.1
[M]-	453.14877	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.15550

203.3

[M+Na]+

476.13744

210.1

[M-H]-

452.14094

205.5

[M+NH4]+

471.18204

208.8

[M+K]+

492.11138

205.6

[M+H-H2O]+

436.14548

193.0

[M+HCOO]-

498.14642

212.5

[M+CH3COO]-

512.16207

236.9

[M+Na-2H]-

474.12289

204.5

[M]+

453.14767

206.1

[M]-

453.14877

206.1

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

Schembl2207126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe