CID 739374

58905-16-1

Structural Information

Molecular Formula

C₁₀H₇Cl₂N₃O

SMILES

C1=CC(=C(C=C1Cl)Cl)C(=O)CN2C=NC=N2

InChI

InChI=1S/C10H7Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2

InChIKey

XOHMICFWUQPTNP-UHFFFAOYSA-N

Compound name

1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 203
Patents: 254.99661 Da
Monoisotopic Mass: 2.8
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]+	256.00389	150.8
[M+Na]+	277.98583	166.0
[M+NH4]+	273.03043	158.5
[M+K]+	293.95977	160.3
[M-H]-	253.98933	152.4
[M+Na-2H]-	275.97128	158.8
[M]+	254.99606	153.9
[M]-	254.99716	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe