CID 11450

3-tert-butylphenol

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

CC(C)(C)C1=CC(=CC=C1)O

InChI

InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3

InChIKey

CYEKUDPFXBLGHH-UHFFFAOYSA-N

Compound name

3-tert-butylphenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 5988
Patents: 150.10446 Da
Monoisotopic Mass: 3.3
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]+	151.11174	132.4
[M+Na]+	173.09368	145.3
[M+NH4]+	168.13828	141.4
[M+K]+	189.06762	139.2
[M-H]-	149.09718	134.3
[M+Na-2H]-	171.07913	139.7
[M]+	150.10391	134.9
[M]-	150.10501	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe