CID 70194

2,2-dinitropropanol

Structural Information

Molecular Formula

C₃H₆N₂O₅

SMILES

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

InChI

InChI=1S/C3H6N2O5/c1-3(2-6,4(7)8)5(9)10/h6H,2H2,1H3

InChIKey

IPLRZPREFHIGIB-UHFFFAOYSA-N

Compound name

2,2-dinitropropan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 171
Patents: 150.02766 Da
Monoisotopic Mass: -0.4
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]+	151.03494	138.5
[M+Na]+	173.01688	145.1
[M+NH4]+	168.06148	147.6
[M+K]+	188.99082	155.3
[M-H]-	149.02038	134.0
[M+Na-2H]-	171.00233	138.6
[M]+	150.02711	140.4
[M]-	150.02821	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe