PubChemLite - Schembl13917563 (C20H18BrFN4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C4=CC(=NO4)Br)C

InChI

InChI=1S/C20H18BrFN4O5/c1-20(2)19-24-15(16(27)18(29)26(19)5-6-30-20)17(28)23-9-10-3-4-11(22)7-12(10)13-8-14(21)25-31-13/h3-4,7-8,27H,5-6,9H2,1-2H3,(H,23,28)

InChIKey

PJFSPPHHDCKQOM-UHFFFAOYSA-N

Compound name

N-[[2-(3-bromo-1,2-oxazol-5-yl)-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]+	493.05174	205.3
[M+Na]+	515.03368	217.1
[M-H]-	491.03718	214.2
[M+NH4]+	510.07828	213.8
[M+K]+	531.00762	207.2
[M+H-H2O]+	475.04172	201.3
[M+HCOO]-	537.04266	217.2
[M+CH3COO]-	551.05831	215.5
[M+Na-2H]-	513.01913	207.2
[M]+	492.04391	226.4
[M]-	492.04501	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.05174

205.3

[M+Na]+

515.03368

217.1

[M-H]-

491.03718

214.2

[M+NH4]+

510.07828

213.8

[M+K]+

531.00762

207.2

[M+H-H2O]+

475.04172

201.3

[M+HCOO]-

537.04266

217.2

[M+CH3COO]-

551.05831

215.5

[M+Na-2H]-

513.01913

207.2

[M]+

492.04391

226.4

[M]-

492.04501

226.4

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

Schembl13917563

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe