CID 6623

Bisphenol a

Structural Information

Molecular Formula

C₁₅H₁₆O₂

SMILES

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

InChI

InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

InChIKey

IISBACLAFKSPIT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 9555
References: 179419
Patents: 228.11504 Da
Monoisotopic Mass: 3.3
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]+	229.12232	151.3
[M+Na]+	251.10426	158.9
[M-H]-	227.10776	155.9
[M+NH4]+	246.14886	168.3
[M+K]+	267.07820	154.7
[M+H-H2O]+	211.11230	145.2
[M+HCOO]-	273.11324	171.3
[M+CH3COO]-	287.12889	186.7
[M+Na-2H]-	249.08971	157.3
[M]+	228.11449	150.3
[M]-	228.11559	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe