PubChemLite - Schembl13917451 (C19H19N3O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC4=C3S(=O)(=O)C=C4)C

InChI

InChI=1S/C19H19N3O6S/c1-19(2)18-21-13(14(23)17(25)22(18)7-8-28-19)16(24)20-10-12-5-3-4-11-6-9-29(26,27)15(11)12/h3-6,9,23H,7-8,10H2,1-2H3,(H,20,24)

InChIKey

ZVDSSLCXEQLPOS-UHFFFAOYSA-N

Compound name

N-[(1,1-dioxo-1-benzothiophen-7-yl)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]+	418.10674	190.2
[M+Na]+	440.08868	201.0
[M-H]-	416.09218	196.3
[M+NH4]+	435.13328	204.0
[M+K]+	456.06262	197.7
[M+H-H2O]+	400.09672	183.4
[M+HCOO]-	462.09766	202.0
[M+CH3COO]-	476.11331	200.3
[M+Na-2H]-	438.07413	194.9
[M]+	417.09891	196.8
[M]-	417.10001	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.10674

190.2

[M+Na]+

440.08868

201.0

[M-H]-

416.09218

196.3

[M+NH4]+

435.13328

204.0

[M+K]+

456.06262

197.7

[M+H-H2O]+

400.09672

183.4

[M+HCOO]-

462.09766

202.0

[M+CH3COO]-

476.11331

200.3

[M+Na-2H]-

438.07413

194.9

[M]+

417.09891

196.8

[M]-

417.10001

196.8

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

Schembl13917451

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe