CID 78124

4409-11-4

Structural Information

Molecular Formula

C₁₂H₁₀ClN

SMILES

C1=CC(=CC=C1CC2=CC=NC=C2)Cl

InChI

InChI=1S/C12H10ClN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-8H,9H2

InChIKey

OHKBVLWPESSWKC-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 123
Patents: 203.05017 Da
Monoisotopic Mass: 3.5
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]+	204.05745	140.9
[M+Na]+	226.03939	150.2
[M-H]-	202.04289	146.1
[M+NH4]+	221.08399	159.4
[M+K]+	242.01333	144.7
[M+H-H2O]+	186.04743	133.8
[M+HCOO]-	248.04837	160.0
[M+CH3COO]-	262.06402	154.3
[M+Na-2H]-	224.02484	149.0
[M]+	203.04962	142.2
[M]-	203.05072	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe