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: 1464
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	141.5
[M+Na]+	198.11007	147.2
[M-H]-	174.11357	141.4
[M+NH4]+	193.15467	161.2
[M+K]+	214.08401	143.1
[M+H-H2O]+	158.11811	141.0
[M+HCOO]-	220.11905	166.2
[M+CH3COO]-	234.13470	176.7
[M+Na-2H]-	196.09552	148.1
[M]+	175.12030	144.0
[M]-	175.12140	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe