CID 93025

3-nitro-2-butanol

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C4H9NO3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3

InChIKey

OJVOGABFNZDOOZ-UHFFFAOYSA-N

Compound name

3-nitrobutan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 188
Patents: 119.05824 Da
Monoisotopic Mass: 0.2
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]+	120.06552	121.2
[M+Na]+	142.04746	131.2
[M+NH4]+	137.09206	128.6
[M+K]+	158.02140	130.6
[M-H]-	118.05096	120.9
[M+Na-2H]-	140.03291	123.9
[M]+	119.05769	122.1
[M]-	119.05879	122.1

Literature stripe

literature stripe

Patent stripe

patents stripe