CID 15950826

Rrx-001

Structural Information

Molecular Formula

C₅H₆BrN₃O₅

SMILES

C1C(CN1C(=O)CBr)([N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2

InChIKey

JODKFOVZURLVTG-UHFFFAOYSA-N

Compound name

2-bromo-1-(3,3-dinitroazetidin-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 57
References: 800
Patents: 266.94907 Da
Monoisotopic Mass: 0.0
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]+	267.956346	141.8
[M+Na]+	289.938288	148.9
[M-H]-	265.941794	146.3
[M+NH4]+	284.982893	154.0
[M+K]+	305.912228	136.2
[M+H-H2O]+	249.946330	144.0
[M+HCOO]-	311.947271	161.2
[M+CH3COO]-	325.962921	184.2
[M+Na-2H]-	287.923736	151.3
[M]+	266.94852142	164.4
[M]-	266.94961858	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe