PubChemLite - Schembl13917553 (C17H16Br2FN3O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=C(C=C3Br)F)Br)C

InChI

InChI=1S/C17H16Br2FN3O4/c1-17(2)16-22-12(13(24)15(26)23(16)3-4-27-17)14(25)21-7-8-5-10(19)11(20)6-9(8)18/h5-6,24H,3-4,7H2,1-2H3,(H,21,25)

InChIKey

CKGSSYFMGDOBMY-UHFFFAOYSA-N

Compound name

N-[(2,5-dibromo-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]+	503.95644	181.4
[M+Na]+	525.93838	191.2
[M-H]-	501.94188	187.6
[M+NH4]+	520.98298	192.3
[M+K]+	541.91232	176.6
[M+H-H2O]+	485.94642	186.6
[M+HCOO]-	547.94736	190.1
[M+CH3COO]-	561.96301	233.3
[M+Na-2H]-	523.92383	185.1
[M]+	502.94861	215.9
[M]-	502.94971	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.95644

181.4

[M+Na]+

525.93838

191.2

[M-H]-

501.94188

187.6

[M+NH4]+

520.98298

192.3

[M+K]+

541.91232

176.6

[M+H-H2O]+

485.94642

186.6

[M+HCOO]-

547.94736

190.1

[M+CH3COO]-

561.96301

233.3

[M+Na-2H]-

523.92383

185.1

[M]+

502.94861

215.9

[M]-

502.94971

215.9

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

Schembl13917553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe