CID 567162

4-nitrophenyl hexanoate

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

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

InChI

InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3

InChIKey

OLRXUEYZKCCEKK-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 25
References: 562
Patents: 237.10011 Da
Monoisotopic Mass: 3.4
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]+	238.107386	153.5
[M+Na]+	260.089328	159.3
[M-H]-	236.092834	156.9
[M+NH4]+	255.133933	170.3
[M+K]+	276.063268	153.8
[M+H-H2O]+	220.097370	151.5
[M+HCOO]-	282.098311	177.8
[M+CH3COO]-	296.113961	186.0
[M+Na-2H]-	258.074776	159.0
[M]+	237.09956142	155.1
[M]-	237.10065858	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe