CID 8053

Isoamyl nitrite

Structural Information

Molecular Formula

C₅H₁₁NO₂

SMILES

CC(C)CCON=O

InChI

InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3

InChIKey

OWFXIOWLTKNBAP-UHFFFAOYSA-N

Compound name

3-methylbutyl nitrite

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 39
References: 26390
Patents: 117.07898 Da
Monoisotopic Mass: 1.7
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]+	118.08626	122.9
[M+Na]+	140.06820	132.7
[M+NH4]+	135.11280	130.8
[M+K]+	156.04214	127.9
[M-H]-	116.07170	122.9
[M+Na-2H]-	138.05365	127.2
[M]+	117.07843	124.0
[M]-	117.07953	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe