CID 202960

13591-47-4

Structural Information

Molecular Formula

C₅H₉BrN₂O₃

SMILES

CN1CC(COC1)([N+](=O)[O-])Br

InChI

InChI=1S/C5H9BrN2O3/c1-7-2-5(6,8(9)10)3-11-4-7/h2-4H2,1H3

InChIKey

UNGRMWZFXYMWCI-UHFFFAOYSA-N

Compound name

5-bromo-3-methyl-5-nitro-1,3-oxazinane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.97964 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

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]+	224.986916	137.4
[M+Na]+	246.968858	147.2
[M-H]-	222.972364	142.8
[M+NH4]+	242.013463	157.7
[M+K]+	262.942798	135.6
[M+H-H2O]+	206.976900	142.1
[M+HCOO]-	268.977841	155.9
[M+CH3COO]-	282.993491	178.0
[M+Na-2H]-	244.954306	148.1
[M]+	223.97909142	153.4
[M]-	223.98018858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.