CID 28768

Parinol

Structural Information

Molecular Formula

C₁₈H₁₃Cl₂NO

SMILES

C1=CC(=CN=C1)C(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)O

InChI

InChI=1S/C18H13Cl2NO/c19-16-7-3-13(4-8-16)18(22,15-2-1-11-21-12-15)14-5-9-17(20)10-6-14/h1-12,22H

InChIKey

NBNTWDUNCHRWMT-UHFFFAOYSA-N

Compound name

bis(4-chlorophenyl)-pyridin-3-ylmethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 2063
Patents: 329.0374 Da
Monoisotopic Mass: 4.0
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]+	330.04468	172.9
[M+Na]+	352.02662	182.0
[M-H]-	328.03012	179.1
[M+NH4]+	347.07122	185.7
[M+K]+	368.00056	173.7
[M+H-H2O]+	312.03466	164.7
[M+HCOO]-	374.03560	183.1
[M+CH3COO]-	388.05125	183.3
[M+Na-2H]-	350.01207	178.7
[M]+	329.03685	174.7
[M]-	329.03795	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe