CID 75600

2-nitrophenyl butyrate

Structural Information

Molecular Formula

C₁₀H₁₁NO₄

SMILES

CCCC(=O)OC1=CC=CC=C1[N+](=O)[O-]

InChI

InChI=1S/C10H11NO4/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14/h3-4,6-7H,2,5H2,1H3

InChIKey

DMBLCROMMOZRCN-UHFFFAOYSA-N

Compound name

(2-nitrophenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 383
Patents: 209.0688 Da
Monoisotopic Mass: 2.4
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]+	210.076076	143.6
[M+Na]+	232.058018	150.4
[M-H]-	208.061524	147.4
[M+NH4]+	227.102623	161.6
[M+K]+	248.031958	145.4
[M+H-H2O]+	192.066060	142.1
[M+HCOO]-	254.067001	168.7
[M+CH3COO]-	268.082651	179.9
[M+Na-2H]-	230.043466	150.3
[M]+	209.06825142	144.6
[M]-	209.06934858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe