CID 9837358

2-butyl-5-nitrobenzofuran

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CCCCC1=CC2=C(O1)C=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H13NO3/c1-2-3-4-11-8-9-7-10(13(14)15)5-6-12(9)16-11/h5-8H,2-4H2,1H3

InChIKey

XGAJABPTUOLUAE-UHFFFAOYSA-N

Compound name

2-butyl-5-nitro-1-benzofuran

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 394
Patents: 219.08954 Da
Monoisotopic Mass: 3.9
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]+	220.096816	147.1
[M+Na]+	242.078758	155.9
[M-H]-	218.082264	152.9
[M+NH4]+	237.123363	166.6
[M+K]+	258.052698	150.2
[M+H-H2O]+	202.086800	146.0
[M+HCOO]-	264.087741	173.0
[M+CH3COO]-	278.103391	183.4
[M+Na-2H]-	240.064206	155.9
[M]+	219.08899142	150.6
[M]-	219.09008858	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe