CID 7171

P-sec-amylphenol

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

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

InChI

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

InChIKey

JTHGIRIGZAGNOX-UHFFFAOYSA-N

Compound name

4-pentan-2-ylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 353
Patents: 164.12012 Da
Monoisotopic Mass: 3.6
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	136.7
[M+Na]+	187.10934	149.4
[M+NH4]+	182.15394	145.7
[M+K]+	203.08328	142.6
[M-H]-	163.11284	139.0
[M+Na-2H]-	185.09479	143.5
[M]+	164.11957	139.2
[M]-	164.12067	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe