CID 23359447

2-bromo-2-nitropropane-1,3-diyl diformate

Structural Information

Molecular Formula

C₅H₆BrNO₆

SMILES

C(C(COC=O)([N+](=O)[O-])Br)OC=O

InChI

InChI=1S/C5H6BrNO6/c6-5(7(10)11,1-12-3-8)2-13-4-9/h3-4H,1-2H2

InChIKey

WOPMHJCAUNYZEV-UHFFFAOYSA-N

Compound name

(2-bromo-3-formyloxy-2-nitropropyl) formate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 254.93785 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]+	255.94513	142.6
[M+Na]+	277.92707	153.2
[M-H]-	253.93057	145.8
[M+NH4]+	272.97167	162.2
[M+K]+	293.90101	140.5
[M+H-H2O]+	237.93511	146.8
[M+HCOO]-	299.93605	165.0
[M+CH3COO]-	313.95170	182.1
[M+Na-2H]-	275.91252	153.2
[M]+	254.93730	164.7
[M]-	254.93840	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe