CID 3007382

104941-07-3

Structural Information

Molecular Formula

C₁₂H₈Cl₂N₂O

SMILES

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

InChI

InChI=1S/C12H8Cl2N2O/c1-8(16-6-2-5-15-16)12(17)10-4-3-9(13)7-11(10)14/h2-7H,1H2

InChIKey

SJXUIXZVMPSQON-UHFFFAOYSA-N

Compound name

1-(2,4-dichlorophenyl)-2-pyrazol-1-ylprop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 266.00137 Da
Monoisotopic Mass: 3.6
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]+	267.00865	154.7
[M+Na]+	288.99059	164.9
[M-H]-	264.99409	158.3
[M+NH4]+	284.03519	171.3
[M+K]+	304.96453	158.6
[M+H-H2O]+	248.99863	147.4
[M+HCOO]-	310.99957	166.5
[M+CH3COO]-	325.01522	193.9
[M+Na-2H]-	286.97604	156.1
[M]+	266.00082	157.4
[M]-	266.00192	157.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.