CID 75955

2736-80-3

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: 45
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	128.5
[M+Na]+	189.01180	134.4
[M-H]-	165.01530	126.7
[M+NH4]+	184.05640	157.9
[M+K]+	204.98574	126.4
[M+H-H2O]+	149.01984	133.5
[M+HCOO]-	211.02078	173.9
[M+CH3COO]-	225.03643	160.5
[M+Na-2H]-	186.99725	139.6
[M]+	166.02203	124.6
[M]-	166.02313	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe