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

4
Annotation Hits: 4
References: 2110
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]+	120.06552	122.1
[M+Na]+	142.04746	129.5
[M-H]-	118.05096	122.8
[M+NH4]+	137.09206	144.0
[M+K]+	158.02140	126.5
[M+H-H2O]+	102.05550	122.4
[M+HCOO]-	164.05644	148.2
[M+CH3COO]-	178.07209	164.4
[M+Na-2H]-	140.03291	130.9
[M]+	119.05769	123.1
[M]-	119.05879	123.1

Literature stripe

literature stripe

Patent stripe

patents stripe