CID 66166

Bisphenol b

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

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

InChI

InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3

InChIKey

HTVITOHKHWFJKO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 136
References: 31359
Patents: 242.13068 Da
Monoisotopic Mass: 3.9
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]+	243.137956	156.0
[M+Na]+	265.119898	163.1
[M-H]-	241.123404	160.3
[M+NH4]+	260.164503	172.3
[M+K]+	281.093838	158.7
[M+H-H2O]+	225.127940	149.7
[M+HCOO]-	287.128881	175.6
[M+CH3COO]-	301.144531	189.7
[M+Na-2H]-	263.105346	161.4
[M]+	242.13013142	155.3
[M]-	242.13122858	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe