CID 84341

Pentyl 4-nitrobenzoate

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

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

InChI

InChI=1S/C12H15NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3

InChIKey

BFKGHSXQYBELBN-UHFFFAOYSA-N

Compound name

pentyl 4-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 237.10011 Da
Monoisotopic Mass: 4.0
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]+	238.10739	151.8
[M+Na]+	260.08933	163.8
[M+NH4]+	255.13393	158.7
[M+K]+	276.06327	160.5
[M-H]-	236.09283	154.1
[M+Na-2H]-	258.07478	156.9
[M]+	237.09956	153.9
[M]-	237.10066	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe