CID 13567

Butyl nitrate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3

InChIKey

QQHZPQUHCAKSOL-UHFFFAOYSA-N

Compound name

butyl nitrate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 1941
Patents: 119.05824 Da
Monoisotopic Mass: 2.1
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]+	120.065516	122.1
[M+Na]+	142.047458	129.5
[M-H]-	118.050964	122.8
[M+NH4]+	137.092063	144.0
[M+K]+	158.021398	126.5
[M+H-H2O]+	102.055500	122.4
[M+HCOO]-	164.056441	148.2
[M+CH3COO]-	178.072091	164.4
[M+Na-2H]-	140.032906	130.9
[M]+	119.05769142	123.1
[M]-	119.05878858	123.1

Literature stripe

literature stripe

Patent stripe

patents stripe