PubChemLite - Schembl13917453 (C19H21N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H21N3O6S/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/h3-5,23H,6-10H2,1-2H3,(H,20,24)

InChIKey

KSCGTUKAJFLSDZ-UHFFFAOYSA-N

Compound name

N-[(1,1-dioxo-2,3-dihydro-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]+	420.12238	190.6
[M+Na]+	442.10432	200.4
[M-H]-	418.10782	196.2
[M+NH4]+	437.14892	204.3
[M+K]+	458.07826	197.3
[M+H-H2O]+	402.11236	184.0
[M+HCOO]-	464.11330	201.0
[M+CH3COO]-	478.12895	200.2
[M+Na-2H]-	440.08977	194.5
[M]+	419.11455	195.9
[M]-	419.11565	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.12238

190.6

[M+Na]+

442.10432

200.4

[M-H]-

418.10782

196.2

[M+NH4]+

437.14892

204.3

[M+K]+

458.07826

197.3

[M+H-H2O]+

402.11236

184.0

[M+HCOO]-

464.11330

201.0

[M+CH3COO]-

478.12895

200.2

[M+Na-2H]-

440.08977

194.5

[M]+

419.11455

195.9

[M]-

419.11565

195.9

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

Schembl13917453

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe