CID 3437287

175281-76-2

Structural Information

Molecular Formula

C₁₃H₁₇NO₇

SMILES

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

InChI

InChI=1S/C13H17NO7/c1-8(15)9-6-11(20-2)12(7-10(9)14(18)19)21-5-3-4-13(16)17/h6-8,15H,3-5H2,1-2H3,(H,16,17)

InChIKey

DUIJUTBRRZCWRD-UHFFFAOYSA-N

Compound name

4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 263
Patents: 299.1005 Da
Monoisotopic Mass: 1.1
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]+	300.10778	164.3
[M+Na]+	322.08972	173.9
[M+NH4]+	317.13432	168.4
[M+K]+	338.06366	173.9
[M-H]-	298.09322	163.8
[M+Na-2H]-	320.07517	165.8
[M]+	299.09995	165.0
[M]-	299.10105	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe