CID 21923

5702-40-9

Structural Information

Molecular Formula

C₉H₁₇NO₄

SMILES

CCCC1OCC(CO1)(CC)[N+](=O)[O-]

InChI

InChI=1S/C9H17NO4/c1-3-5-8-13-6-9(4-2,7-14-8)10(11)12/h8H,3-7H2,1-2H3

InChIKey

MPWDGAHTGODYEE-UHFFFAOYSA-N

Compound name

5-ethyl-5-nitro-2-propyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.11575 Da
Monoisotopic Mass: 1.7
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]+	204.12303	144.2
[M+Na]+	226.10497	155.2
[M+NH4]+	221.14957	153.1
[M+K]+	242.07891	151.4
[M-H]-	202.10847	149.1
[M+Na-2H]-	224.09042	148.6
[M]+	203.11520	147.1
[M]-	203.11630	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.