CID 40955

Nibroxane

Structural Information

Molecular Formula

C₅H₈BrNO₄

SMILES

CC1OCC(CO1)([N+](=O)[O-])Br

InChI

InChI=1S/C5H8BrNO4/c1-4-10-2-5(6,3-11-4)7(8)9/h4H,2-3H2,1H3

InChIKey

VFBSFSGHILWWIJ-UHFFFAOYSA-N

Compound name

5-bromo-2-methyl-5-nitro-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 446
Patents: 224.96367 Da
Monoisotopic Mass: 0.7
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]+	225.970946	138.8
[M+Na]+	247.952888	148.4
[M-H]-	223.956394	146.1
[M+NH4]+	242.997493	159.0
[M+K]+	263.926828	138.1
[M+H-H2O]+	207.960930	144.0
[M+HCOO]-	269.961871	157.6
[M+CH3COO]-	283.977521	177.7
[M+Na-2H]-	245.938336	150.1
[M]+	224.96312142	156.2
[M]-	224.96421858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe