PubChemLite - Schembl5013159 (C19H23FN4O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)S(=O)(=O)N(C)C)C

InChI

InChI=1S/C19H23FN4O6S/c1-19(2)18-22-14(15(25)17(27)24(18)7-8-30-19)16(26)21-10-11-5-6-12(20)9-13(11)31(28,29)23(3)4/h5-6,9,25H,7-8,10H2,1-4H3,(H,21,26)

InChIKey

LYTKZEQMSYFEPI-UHFFFAOYSA-N

Compound name

N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-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]+	455.13951	201.2
[M+Na]+	477.12145	208.8
[M-H]-	453.12495	205.5
[M+NH4]+	472.16605	208.6
[M+K]+	493.09539	207.0
[M+H-H2O]+	437.12949	191.9
[M+HCOO]-	499.13043	211.1
[M+CH3COO]-	513.14608	236.5
[M+Na-2H]-	475.10690	204.8
[M]+	454.13168	206.1
[M]-	454.13278	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.13951

201.2

[M+Na]+

477.12145

208.8

[M-H]-

453.12495

205.5

[M+NH4]+

472.16605

208.6

[M+K]+

493.09539

207.0

[M+H-H2O]+

437.12949

191.9

[M+HCOO]-

499.13043

211.1

[M+CH3COO]-

513.14608

236.5

[M+Na-2H]-

475.10690

204.8

[M]+

454.13168

206.1

[M]-

454.13278

206.1

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

Schembl5013159

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe