CID 3007372

104940-90-1

Structural Information

Molecular Formula

C₁₁H₈ClN₃O

SMILES

C=C(C(=O)C1=CC=C(C=C1)Cl)N2C=NC=N2

InChI

InChI=1S/C11H8ClN3O/c1-8(15-7-13-6-14-15)11(16)9-2-4-10(12)5-3-9/h2-7H,1H2

InChIKey

VCRNAYLEZMGAHK-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 233.03558 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]+	234.04286	148.1
[M+Na]+	256.02480	157.5
[M-H]-	232.02830	151.0
[M+NH4]+	251.06940	164.1
[M+K]+	271.99874	152.7
[M+H-H2O]+	216.03284	139.4
[M+HCOO]-	278.03378	164.1
[M+CH3COO]-	292.04943	188.0
[M+Na-2H]-	254.01025	151.6
[M]+	233.03503	149.5
[M]-	233.03613	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe