CID 219294

5394-71-8

Structural Information

Molecular Formula

C₂₅H₂₀O₄

SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)CCCC3=C(C4=CC=CC=C4C(=O)C3=O)O

InChI

InChI=1S/C25H20O4/c26-23-20-10-4-5-11-21(20)24(27)25(28)22(23)12-6-7-17-13-15-19(16-14-17)29-18-8-2-1-3-9-18/h1-5,8-11,13-16,26H,6-7,12H2

InChIKey

JVLITVTWAJLEKW-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[3-(4-phenoxyphenyl)propyl]naphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 384.13617 Da
Monoisotopic Mass: 5.1
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]+	385.143446	192.6
[M+Na]+	407.125388	200.0
[M-H]-	383.128894	201.7
[M+NH4]+	402.169993	203.9
[M+K]+	423.099328	193.6
[M+H-H2O]+	367.133430	182.2
[M+HCOO]-	429.134371	212.0
[M+CH3COO]-	443.150021	202.3
[M+Na-2H]-	405.110836	195.1
[M]+	384.13562142	194.0
[M]-	384.13671858	194.0

Literature stripe

literature stripe

Patent stripe

patents stripe