CID 30209

Hexyl nitrate

Structural Information

Molecular Formula

C₆H₁₃NO₃

SMILES

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

InChI

InChI=1S/C6H13NO3/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3

InChIKey

AGDYNDJUZRMYRG-UHFFFAOYSA-N

Compound name

hexyl nitrate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 1019
Patents: 147.08954 Da
Monoisotopic Mass: 3.2
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	131.8
[M+Na]+	170.07876	138.4
[M-H]-	146.08226	132.1
[M+NH4]+	165.12336	152.6
[M+K]+	186.05270	134.8
[M+H-H2O]+	130.08680	131.7
[M+HCOO]-	192.08774	157.2
[M+CH3COO]-	206.10339	170.6
[M+Na-2H]-	168.06421	139.6
[M]+	147.08899	133.6
[M]-	147.09009	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe