CID 137942

1,5-pentanediol, dinitrate

Structural Information

Molecular Formula

C₅H₁₀N₂O₆

SMILES

C(CCO[N+](=O)[O-])CCO[N+](=O)[O-]

InChI

InChI=1S/C5H10N2O6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2

InChIKey

MIYIEPHJPVBSEV-UHFFFAOYSA-N

Compound name

5-nitrooxypentyl nitrate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 334
Patents: 194.05388 Da
Monoisotopic Mass: 1.8
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]+	195.06116	141.3
[M+Na]+	217.04310	146.8
[M-H]-	193.04660	163.6
[M+NH4]+	212.08770	169.5
[M+K]+	233.01704	139.7
[M+H-H2O]+	177.05114	144.7
[M+HCOO]-	239.05208	184.2
[M+CH3COO]-	253.06773	172.4
[M+Na-2H]-	215.02855	150.4
[M]+	194.05333	142.2
[M]-	194.05443	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe