CID 201830

T 398

Structural Information

Molecular Formula

C₆H₁₂N₂O₃

SMILES

CC1(CN(COC1)C)[N+](=O)[O-]

InChI

InChI=1S/C6H12N2O3/c1-6(8(9)10)3-7(2)5-11-4-6/h3-5H2,1-2H3

InChIKey

NEACXASRQZHDPP-UHFFFAOYSA-N

Compound name

3,5-dimethyl-5-nitro-1,3-oxazinane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 160.0848 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]+	161.09208	131.5
[M+Na]+	183.07402	143.1
[M+NH4]+	178.11862	140.8
[M+K]+	199.04796	139.4
[M-H]-	159.07752	134.9
[M+Na-2H]-	181.05947	137.2
[M]+	160.08425	134.1
[M]-	160.08535	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe