CID 18661

4-tert-butyl-2-nitrophenol

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

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

InChI

InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3

InChIKey

IHGNADPMUSNTJW-UHFFFAOYSA-N

Compound name

4-tert-butyl-2-nitrophenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 318
Patents: 195.08954 Da
Monoisotopic Mass: 3.7
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]+	196.09682	139.7
[M+Na]+	218.07876	152.6
[M+NH4]+	213.12336	147.5
[M+K]+	234.05270	150.3
[M-H]-	194.08226	142.0
[M+Na-2H]-	216.06421	145.6
[M]+	195.08899	142.1
[M]-	195.09009	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe