CID 207301

2,2-dinitroethanol

Structural Information

Molecular Formula

C₂H₄N₂O₅

SMILES

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

InChI

InChI=1S/C2H4N2O5/c5-1-2(3(6)7)4(8)9/h2,5H,1H2

InChIKey

CXLFPNPZGJXQPS-UHFFFAOYSA-N

Compound name

2,2-dinitroethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 136.01202 Da
Monoisotopic Mass: -0.6
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]+	137.01930	122.9
[M+Na]+	159.00124	129.2
[M-H]-	135.00474	122.3
[M+NH4]+	154.04584	141.6
[M+K]+	174.97518	122.0
[M+H-H2O]+	119.00928	127.5
[M+HCOO]-	181.01022	147.5
[M+CH3COO]-	195.02587	158.9
[M+Na-2H]-	156.98669	131.8
[M]+	136.01147	119.0
[M]-	136.01257	119.0

Literature stripe

literature stripe

Patent stripe

patents stripe