CID 244270

1-butoxy-2-nitrobenzene

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

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

InChI

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

InChIKey

VOCILNVWSWTHNE-UHFFFAOYSA-N

Compound name

1-butoxy-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 195.08954 Da
Monoisotopic Mass: 3.0
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]+	196.096816	141.9
[M+Na]+	218.078758	148.6
[M-H]-	194.082264	145.5
[M+NH4]+	213.123363	160.6
[M+K]+	234.052698	143.3
[M+H-H2O]+	178.086800	140.4
[M+HCOO]-	240.087741	167.6
[M+CH3COO]-	254.103391	179.0
[M+Na-2H]-	216.064206	149.6
[M]+	195.08899142	142.9
[M]-	195.09008858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe