CID 3016382

42785-22-8

Structural Information

Molecular Formula

C₁₂H₈Cl₂N₂O

SMILES

C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=N2)Cl)N)Cl

InChI

InChI=1S/C12H8Cl2N2O/c13-8-4-2-1-3-7(8)12(17)11-9(15)5-6-10(14)16-11/h1-6H,15H2

InChIKey

NNFIJXMWXSQTSA-UHFFFAOYSA-N

Compound name

(3-amino-6-chloro-2-pyridinyl)-(2-chlorophenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 266.00137 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]+	267.008646	154.1
[M+Na]+	288.990588	164.5
[M-H]-	264.994094	158.8
[M+NH4]+	284.035193	170.2
[M+K]+	304.964528	158.0
[M+H-H2O]+	248.998630	147.7
[M+HCOO]-	310.999571	167.8
[M+CH3COO]-	325.015221	196.6
[M+Na-2H]-	286.976036	158.0
[M]+	266.00082142	156.0
[M]-	266.00191858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe