PubChemLite - Schembl13917633 (C19H21N3O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C4C(=CC=C3)OCCO4)C

InChI

InChI=1S/C19H21N3O6/c1-19(2)18-21-13(14(23)17(25)22(18)6-7-28-19)16(24)20-10-11-4-3-5-12-15(11)27-9-8-26-12/h3-5,23H,6-10H2,1-2H3,(H,20,24)

InChIKey

IGIYTHTXTFAUPY-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-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]+	388.15032	192.1
[M+Na]+	410.13226	199.3
[M-H]-	386.13576	198.2
[M+NH4]+	405.17686	199.4
[M+K]+	426.10620	199.2
[M+H-H2O]+	370.14030	181.4
[M+HCOO]-	432.14124	202.4
[M+CH3COO]-	446.15689	200.6
[M+Na-2H]-	408.11771	197.7
[M]+	387.14249	193.8
[M]-	387.14359	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.15032

192.1

[M+Na]+

410.13226

199.3

[M-H]-

386.13576

198.2

[M+NH4]+

405.17686

199.4

[M+K]+

426.10620

199.2

[M+H-H2O]+

370.14030

181.4

[M+HCOO]-

432.14124

202.4

[M+CH3COO]-

446.15689

200.6

[M+Na-2H]-

408.11771

197.7

[M]+

387.14249

193.8

[M]-

387.14359

193.8

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

Schembl13917633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe