CID 21918022

4,4'- bisphenol

Structural Information

Molecular Formula

C₂₁H₂₈O₂

SMILES

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

InChI

InChI=1S/C21H28O2/c1-3-4-5-6-7-16-21(2,17-8-12-19(22)13-9-17)18-10-14-20(23)15-11-18/h8-15,22-23H,3-7,16H2,1-2H3

InChIKey

KBWOAGGPYKQCAO-UHFFFAOYSA-N

Compound name

4-[2-(4-hydroxyphenyl)nonan-2-yl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1678
Patents: 312.20892 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]+	313.216196	179.0
[M+Na]+	335.198138	183.8
[M-H]-	311.201644	182.2
[M+NH4]+	330.242743	192.4
[M+K]+	351.172078	178.2
[M+H-H2O]+	295.206180	171.5
[M+HCOO]-	357.207121	196.7
[M+CH3COO]-	371.222771	204.7
[M+Na-2H]-	333.183586	181.6
[M]+	312.20837142	179.9
[M]-	312.20946858	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe