CID 61178

Octyl nitrate

Structural Information

Molecular Formula

C₈H₁₇NO₃

SMILES

CCCCCCCCO[N+](=O)[O-]

InChI

InChI=1S/C8H17NO3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3

InChIKey

TXQBMQNFXYOIPT-UHFFFAOYSA-N

Compound name

octyl nitrate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1360
Patents: 175.12085 Da
Monoisotopic Mass: 3.9
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	138.5
[M+Na]+	198.11007	148.9
[M+NH4]+	193.15467	145.9
[M+K]+	214.08401	145.5
[M-H]-	174.11357	139.1
[M+Na-2H]-	196.09552	141.5
[M]+	175.12030	139.8
[M]-	175.12140	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe