CID 2754046

37942-55-5

Structural Information

Molecular Formula

C₁₀H₁₃NO₅

SMILES

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

InChI

InChI=1S/C10H13NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-6,12H,1-3H3

InChIKey

KMRZADDYRLREOY-UHFFFAOYSA-N

Compound name

1-(4,5-dimethoxy-2-nitrophenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 33
Patents: 227.07938 Da
Monoisotopic Mass: 1.2
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]+	228.08666	146.0
[M+Na]+	250.06860	153.6
[M-H]-	226.07210	149.1
[M+NH4]+	245.11320	163.1
[M+K]+	266.04254	149.0
[M+H-H2O]+	210.07664	144.9
[M+HCOO]-	272.07758	169.6
[M+CH3COO]-	286.09323	183.3
[M+Na-2H]-	248.05405	151.2
[M]+	227.07883	148.1
[M]-	227.07993	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe