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

3
Annotation Hits: 0
References: 332
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]+	196.096816	140.0
[M+Na]+	218.078758	147.9
[M-H]-	194.082264	143.2
[M+NH4]+	213.123363	158.7
[M+K]+	234.052698	142.1
[M+H-H2O]+	178.086800	139.9
[M+HCOO]-	240.087741	162.8
[M+CH3COO]-	254.103391	176.7
[M+Na-2H]-	216.064206	148.0
[M]+	195.08899142	139.1
[M]-	195.09008858	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe