CID 99016

2-(1-methylbutyl)phenol

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

CCCC(C)C1=CC=CC=C1O

InChI

InChI=1S/C11H16O/c1-3-6-9(2)10-7-4-5-8-11(10)12/h4-5,7-9,12H,3,6H2,1-2H3

InChIKey

ROMXEVFSCNLHAB-UHFFFAOYSA-N

Compound name

2-pentan-2-ylphenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 803
Patents: 164.12012 Da
Monoisotopic Mass: 4.0
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]+	165.127396	136.7
[M+Na]+	187.109338	143.5
[M-H]-	163.112844	139.0
[M+NH4]+	182.153943	157.0
[M+K]+	203.083278	141.3
[M+H-H2O]+	147.117380	131.4
[M+HCOO]-	209.118321	158.3
[M+CH3COO]-	223.133971	178.7
[M+Na-2H]-	185.094786	141.5
[M]+	164.11957142	136.6
[M]-	164.12066858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe