CID 20161169

3-clbpa

Structural Information

Molecular Formula

C₁₅H₁₅ClO₂

SMILES

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

InChI

InChI=1S/C15H15ClO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3

InChIKey

XLRAFMYRFQJARM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 21
Patents: 262.07605 Da
Monoisotopic Mass: 4.6
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]+	263.083326	157.2
[M+Na]+	285.065268	166.5
[M-H]-	261.068774	162.0
[M+NH4]+	280.109873	174.0
[M+K]+	301.039208	160.5
[M+H-H2O]+	245.073310	152.0
[M+HCOO]-	307.074251	172.6
[M+CH3COO]-	321.089901	191.6
[M+Na-2H]-	283.050716	162.0
[M]+	262.07550142	158.8
[M]-	262.07659858	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe