CID 245510

Nsc-57537

Structural Information

Molecular Formula

C₁₈H₂₂O₂

SMILES

CCC(CC)C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O

InChI

InChI=1S/C18H22O2/c1-3-13(4-2)18(14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-13,18-20H,3-4H2,1-2H3

InChIKey

AAPXEEHBELUIMJ-UHFFFAOYSA-N

Compound name

4-[2-ethyl-1-(4-hydroxyphenyl)butyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 120
Patents: 270.162 Da
Monoisotopic Mass: 5.3
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]+	271.169276	165.4
[M+Na]+	293.151218	170.6
[M-H]-	269.154724	169.1
[M+NH4]+	288.195823	180.3
[M+K]+	309.125158	166.2
[M+H-H2O]+	253.159260	158.2
[M+HCOO]-	315.160201	183.8
[M+CH3COO]-	329.175851	197.0
[M+Na-2H]-	291.136666	166.5
[M]+	270.16145142	164.5
[M]-	270.16254858	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe