CID 6643

4-tert-amylphenol

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

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

InChI

InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3

InChIKey

NRZWYNLTFLDQQX-UHFFFAOYSA-N

Compound name

4-(2-methylbutan-2-yl)phenol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 62
References: 12672
Patents: 164.12012 Da
Monoisotopic Mass: 3.9
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]+	165.12740	136.2
[M+Na]+	187.10934	143.8
[M-H]-	163.11284	138.8
[M+NH4]+	182.15394	156.7
[M+K]+	203.08328	141.5
[M+H-H2O]+	147.11738	131.5
[M+HCOO]-	209.11832	157.3
[M+CH3COO]-	223.13397	178.2
[M+Na-2H]-	185.09479	142.9
[M]+	164.11957	136.4
[M]-	164.12067	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe