CID 54392667

4-octanol, 3-nitro-

Structural Information

Molecular Formula

C₈H₁₇NO₃

SMILES

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

InChI

InChI=1S/C8H17NO3/c1-3-5-6-8(10)7(4-2)9(11)12/h7-8,10H,3-6H2,1-2H3

InChIKey

VHTJAWFRNGOGMR-UHFFFAOYSA-N

Compound name

3-nitrooctan-4-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 30
Patents: 175.12085 Da
Monoisotopic Mass: 2.1
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]+	176.12813	141.3
[M+Na]+	198.11007	146.2
[M-H]-	174.11357	139.9
[M+NH4]+	193.15467	160.1
[M+K]+	214.08401	142.0
[M+H-H2O]+	158.11811	141.2
[M+HCOO]-	220.11905	162.6
[M+CH3COO]-	234.13470	175.1
[M+Na-2H]-	196.09552	145.0
[M]+	175.12030	140.5
[M]-	175.12140	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe