CID 117801

Neopentyl glycol dinitrate

Structural Information

Molecular Formula

C₅H₁₀N₂O₆

SMILES

CC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-]

InChI

InChI=1S/C5H10N2O6/c1-5(2,3-12-6(8)9)4-13-7(10)11/h3-4H2,1-2H3

InChIKey

KMZHSZUYWUWLOD-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3-nitrooxypropyl) nitrate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 26
Patents: 194.05388 Da
Monoisotopic Mass: 2.0
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]+	195.06116	139.6
[M+Na]+	217.04310	170.0
[M-H]-	193.04660	163.1
[M+NH4]+	212.08770	167.9
[M+K]+	233.01704	138.9
[M+H-H2O]+	177.05114	143.9
[M+HCOO]-	239.05208	182.1
[M+CH3COO]-	253.06773	172.3
[M+Na-2H]-	215.02855	150.5
[M]+	194.05333	160.4
[M]-	194.05443	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe