CID 75955

2,2-dinitropropane-1,3-diol

Structural Information

Molecular Formula

C₃H₆N₂O₆

SMILES

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

InChI

InChI=1S/C3H6N2O6/c6-1-3(2-7,4(8)9)5(10)11/h6-7H,1-2H2

InChIKey

IUKKSAGYDLAHGF-UHFFFAOYSA-N

Compound name

2,2-dinitropropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 42
Patents: 166.02258 Da
Monoisotopic Mass: -1.4
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]+	167.02986	139.1
[M+Na]+	189.01180	145.5
[M+NH4]+	184.05640	148.1
[M+K]+	204.98574	155.8
[M-H]-	165.01530	134.6
[M+Na-2H]-	186.99725	139.1
[M]+	166.02203	140.9
[M]-	166.02313	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe