CID 202962

13591-48-5

Structural Information

Molecular Formula

C₆H₁₁BrN₂O₃

SMILES

CCN1CC(COC1)([N+](=O)[O-])Br

InChI

InChI=1S/C6H11BrN2O3/c1-2-8-3-6(7,9(10)11)4-12-5-8/h2-5H2,1H3

InChIKey

OSQWKYQNMKLJJM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.9953 Da
Monoisotopic Mass: 0.9
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]+	239.002576	142.1
[M+Na]+	260.984518	151.5
[M-H]-	236.988024	147.4
[M+NH4]+	256.029123	161.9
[M+K]+	276.958458	139.7
[M+H-H2O]+	220.992560	146.6
[M+HCOO]-	282.993501	160.3
[M+CH3COO]-	297.009151	180.8
[M+Na-2H]-	258.969966	152.3
[M]+	237.99475142	158.4
[M]-	237.99584858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.