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: 55
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]+	148.096816	131.6
[M+Na]+	170.078758	137.3
[M-H]-	146.082264	130.6
[M+NH4]+	165.123363	151.5
[M+K]+	186.052698	133.6
[M+H-H2O]+	130.086800	131.8
[M+HCOO]-	192.087741	153.5
[M+CH3COO]-	206.103391	169.0
[M+Na-2H]-	168.064206	136.3
[M]+	147.08899142	130.0
[M]-	147.09008858	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe