CID 81658

1-butoxy-4-nitrobenzene

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CCCCOC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C10H13NO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3

InChIKey

XCCDVVZINDJESR-UHFFFAOYSA-N

Compound name

1-butoxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 195.08954 Da
Monoisotopic Mass: 3.5
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]+	196.09682	141.9
[M+Na]+	218.07876	148.6
[M-H]-	194.08226	145.5
[M+NH4]+	213.12336	160.6
[M+K]+	234.05270	143.3
[M+H-H2O]+	178.08680	140.4
[M+HCOO]-	240.08774	167.6
[M+CH3COO]-	254.10339	179.0
[M+Na-2H]-	216.06421	149.6
[M]+	195.08899	142.9
[M]-	195.09009	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe