CID 76898

4,4'-heptylidenebisphenol

Structural Information

Molecular Formula

C₁₉H₂₄O₂

SMILES

C1=CC(=CC=C1CCCCCCCC2=CC=C(C=C2)O)O

InChI

InChI=1S/C19H24O2/c20-18-12-8-16(9-13-18)6-4-2-1-3-5-7-17-10-14-19(21)15-11-17/h8-15,20-21H,1-7H2

InChIKey

ISEZIKPQCNGTNC-UHFFFAOYSA-N

Compound name

4-[7-(4-hydroxyphenyl)heptyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 34
Patents: 284.17764 Da
Monoisotopic Mass: 5.9
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]+	285.184916	169.6
[M+Na]+	307.166858	174.9
[M-H]-	283.170364	172.9
[M+NH4]+	302.211463	184.0
[M+K]+	323.140798	169.2
[M+H-H2O]+	267.174900	161.9
[M+HCOO]-	329.175841	189.7
[M+CH3COO]-	343.191491	198.2
[M+Na-2H]-	305.152306	172.6
[M]+	284.17709142	170.3
[M]-	284.17818858	170.3

Literature stripe

literature stripe

Patent stripe

patents stripe