PubChemLite - Schembl5011941 (C17H19FN4O6S)

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

InChI

InChI=1S/C17H19FN4O6S/c1-17(2)16-21-12(13(23)15(25)22(16)5-6-28-17)14(24)20-8-9-3-4-10(18)7-11(9)29(19,26)27/h3-4,7,23H,5-6,8H2,1-2H3,(H,20,24)(H2,19,26,27)

InChIKey

GOEURYJGZXLMPA-UHFFFAOYSA-N

Compound name

N-[(4-fluoro-2-sulfamoylphenyl)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]+	427.10820	194.3
[M+Na]+	449.09014	202.9
[M-H]-	425.09364	197.2
[M+NH4]+	444.13474	202.1
[M+K]+	465.06408	199.5
[M+H-H2O]+	409.09818	185.5
[M+HCOO]-	471.09912	203.8
[M+CH3COO]-	485.11477	227.3
[M+Na-2H]-	447.07559	198.3
[M]+	426.10037	196.5
[M]-	426.10147	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.10820

194.3

[M+Na]+

449.09014

202.9

[M-H]-

425.09364

197.2

[M+NH4]+

444.13474

202.1

[M+K]+

465.06408

199.5

[M+H-H2O]+

409.09818

185.5

[M+HCOO]-

471.09912

203.8

[M+CH3COO]-

485.11477

227.3

[M+Na-2H]-

447.07559

198.3

[M]+

426.10037

196.5

[M]-

426.10147

196.5

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

Schembl5011941

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe