CID 224859

Petcm

Structural Information

Molecular Formula

C₈H₈Cl₃NO

SMILES

C1=CN=CC=C1CC(C(Cl)(Cl)Cl)O

InChI

InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2

InChIKey

NGTDJJKTGRNNAU-UHFFFAOYSA-N

Compound name

1,1,1-trichloro-3-pyridin-4-ylpropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 32
Patents: 238.96715 Da
Monoisotopic Mass: 2.3
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]+	239.97443	143.9
[M+Na]+	261.95637	152.4
[M-H]-	237.95987	143.1
[M+NH4]+	257.00097	160.7
[M+K]+	277.93031	146.8
[M+H-H2O]+	221.96441	139.9
[M+HCOO]-	283.96535	148.5
[M+CH3COO]-	297.98100	185.1
[M+Na-2H]-	259.94182	149.3
[M]+	238.96660	145.1
[M]-	238.96770	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe