CID 220638

4-nitro-3-hexanol

Structural Information

Molecular Formula

C₆H₁₃NO₃

SMILES

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

InChI

InChI=1S/C6H13NO3/c1-3-5(7(9)10)6(8)4-2/h5-6,8H,3-4H2,1-2H3

InChIKey

XIXNQTGGBNDDMJ-UHFFFAOYSA-N

Compound name

4-nitrohexan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 147.08954 Da
Monoisotopic Mass: 1.2
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]+	148.09682	130.1
[M+Na]+	170.07876	139.6
[M+NH4]+	165.12336	137.1
[M+K]+	186.05270	138.6
[M-H]-	146.08226	129.7
[M+Na-2H]-	168.06421	132.3
[M]+	147.08899	130.9
[M]-	147.09009	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe