CID 15753778

Dtxsid201021910

Structural Information

Molecular Formula

C₁₆H₁₁Cl₂N₃O₂

SMILES

C1=CC(=CC=C1OC2=CC(=C(C=C2)C(=O)CN3C=NC=N3)Cl)Cl

InChI

InChI=1S/C16H11Cl2N3O2/c17-11-1-3-12(4-2-11)23-13-5-6-14(15(18)7-13)16(22)8-21-10-19-9-20-21/h1-7,9-10H,8H2

InChIKey

HCYKJGWQCCFTNV-UHFFFAOYSA-N

Compound name

1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 61
Patents: 347.02283 Da
Monoisotopic Mass: 4.3
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]+	348.030106	174.6
[M+Na]+	370.012048	184.9
[M-H]-	346.015554	179.9
[M+NH4]+	365.056653	186.3
[M+K]+	385.985988	178.0
[M+H-H2O]+	330.020090	164.2
[M+HCOO]-	392.021031	185.8
[M+CH3COO]-	406.036681	185.1
[M+Na-2H]-	367.997496	176.5
[M]+	347.02228142	179.7
[M]-	347.02337858	179.7

Literature stripe

literature stripe

Patent stripe

patents stripe