CID 10996

Butyl nitrite

Structural Information

Molecular Formula

SMILES

CCCCON=O

InChI

InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3

InChIKey

JQJPBYFTQAANLE-UHFFFAOYSA-N

Compound name

butyl nitrite

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 51
References: 11015
Patents: 103.06333 Da
Monoisotopic Mass: 1.3
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]+	104.070606	117.1
[M+Na]+	126.052548	124.9
[M-H]-	102.056054	119.1
[M+NH4]+	121.097153	140.7
[M+K]+	142.026488	126.5
[M+H-H2O]+	86.060590	112.2
[M+HCOO]-	148.061531	144.7
[M+CH3COO]-	162.077181	171.7
[M+Na-2H]-	124.037996	126.1
[M]+	103.06278142	120.9
[M]-	103.06387858	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe