CID 116526

2-(2-methyl-1-propenyl)-6-nitrophenol

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

CC(=CC1=C(C(=CC=C1)[N+](=O)[O-])O)C

InChI

InChI=1S/C10H11NO3/c1-7(2)6-8-4-3-5-9(10(8)12)11(13)14/h3-6,12H,1-2H3

InChIKey

KELSIGSZYNCJKO-UHFFFAOYSA-N

Compound name

2-(2-methylprop-1-enyl)-6-nitrophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 193.0739 Da
Monoisotopic Mass: 3.6
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]+	194.08118	139.6
[M+Na]+	216.06312	147.0
[M-H]-	192.06662	142.4
[M+NH4]+	211.10772	158.0
[M+K]+	232.03706	140.7
[M+H-H2O]+	176.07116	138.9
[M+HCOO]-	238.07210	163.1
[M+CH3COO]-	252.08775	176.2
[M+Na-2H]-	214.04857	145.1
[M]+	193.07335	137.8
[M]-	193.07445	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe