CID 17353

2549-90-8

Structural Information

Molecular Formula

C₂₁H₂₆O₃

SMILES

CCCCC(CC)COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O

InChI

InChI=1S/C21H26O3/c1-3-5-9-16(4-2)15-24-18-12-13-19(20(22)14-18)21(23)17-10-7-6-8-11-17/h6-8,10-14,16,22H,3-5,9,15H2,1-2H3

InChIKey

SLXIKWJMGICOAO-UHFFFAOYSA-N

Compound name

[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 334
Patents: 326.1882 Da
Monoisotopic Mass: 6.6
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]+	327.195476	181.0
[M+Na]+	349.177418	185.4
[M-H]-	325.180924	185.5
[M+NH4]+	344.222023	194.0
[M+K]+	365.151358	181.2
[M+H-H2O]+	309.185460	172.6
[M+HCOO]-	371.186401	200.2
[M+CH3COO]-	385.202051	209.6
[M+Na-2H]-	347.162866	180.9
[M]+	326.18765142	183.7
[M]-	326.18874858	183.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe