CID 61250

Pentyl nitrate

Structural Information

Molecular Formula

C₅H₁₁NO₃

SMILES

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

InChI

InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3

InChIKey

HSNWZBCBUUSSQD-UHFFFAOYSA-N

Compound name

pentyl nitrate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 90
References: 4494
Patents: 133.0739 Da
Monoisotopic Mass: 2.7
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]+	134.08118	125.2
[M+Na]+	156.06312	136.1
[M+NH4]+	151.10772	133.0
[M+K]+	172.03706	133.4
[M-H]-	132.06662	125.8
[M+Na-2H]-	154.04857	128.9
[M]+	133.07335	126.6
[M]-	133.07445	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe