CID 10026

Pentyl nitrite

Structural Information

Molecular Formula

C₅H₁₁NO₂

SMILES

CCCCCON=O

InChI

InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3

InChIKey

CSDTZUBPSYWZDX-UHFFFAOYSA-N

Compound name

pentyl nitrite

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 807
References: 27067
Patents: 117.07898 Da
Monoisotopic Mass: 1.8
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]+	118.08626	121.7
[M+Na]+	140.06820	129.2
[M-H]-	116.07170	123.6
[M+NH4]+	135.11280	144.8
[M+K]+	156.04214	130.5
[M+H-H2O]+	100.07624	116.7
[M+HCOO]-	162.07718	149.1
[M+CH3COO]-	176.09283	174.7
[M+Na-2H]-	138.05365	130.2
[M]+	117.07843	126.0
[M]-	117.07953	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe