CID 13261

O-nitrophenethyl acetate

Structural Information

Molecular Formula

C₁₀H₁₁NO₄

SMILES

CC(=O)OCCC1=CC=CC=C1[N+](=O)[O-]

InChI

InChI=1S/C10H11NO4/c1-8(12)15-7-6-9-4-2-3-5-10(9)11(13)14/h2-5H,6-7H2,1H3

InChIKey

JTDNAYJQWWTNDA-UHFFFAOYSA-N

Compound name

2-(2-nitrophenyl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 209.0688 Da
Monoisotopic Mass: 1.9
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]+	210.07608	142.7
[M+Na]+	232.05802	155.2
[M+NH4]+	227.10262	150.1
[M+K]+	248.03196	152.4
[M-H]-	208.06152	145.1
[M+Na-2H]-	230.04347	148.4
[M]+	209.06825	144.9
[M]-	209.06935	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe