CID 16062975

916150-98-6

Structural Information

Molecular Formula

C₉H₅Cl₂N₃O

SMILES

C1=C(C=C(C=C1Cl)Cl)N2C=C(N=N2)C=O

InChI

InChI=1S/C9H5Cl2N3O/c10-6-1-7(11)3-9(2-6)14-4-8(5-15)12-13-14/h1-5H

InChIKey

VQRJCEPGTFVRRT-UHFFFAOYSA-N

Compound name

1-(3,5-dichlorophenyl)triazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 240.98097 Da
Monoisotopic Mass: 2.4
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]+	241.988246	146.5
[M+Na]+	263.970188	159.0
[M-H]-	239.973694	149.0
[M+NH4]+	259.014793	163.1
[M+K]+	279.944128	153.0
[M+H-H2O]+	223.978230	138.3
[M+HCOO]-	285.979171	159.4
[M+CH3COO]-	299.994821	159.3
[M+Na-2H]-	261.955636	150.7
[M]+	240.98042142	150.4
[M]-	240.98151858	150.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.