CID 83139

13102-34-6

Structural Information

Molecular Formula

C₁₀H₈Cl₂N₂O

SMILES

CC1=NN(C(=O)C1)C2=C(C=CC(=C2)Cl)Cl

InChI

InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3

InChIKey

FCWUFSJRTXLBTH-UHFFFAOYSA-N

Compound name

2-(2,5-dichlorophenyl)-5-methyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 67
Patents: 242.00137 Da
Monoisotopic Mass: 2.5
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]+	243.00865	148.8
[M+Na]+	264.99059	160.9
[M-H]-	240.99409	152.8
[M+NH4]+	260.03519	167.1
[M+K]+	280.96453	155.0
[M+H-H2O]+	224.99863	142.0
[M+HCOO]-	286.99957	161.5
[M+CH3COO]-	301.01522	161.9
[M+Na-2H]-	262.97604	151.0
[M]+	242.00082	151.8
[M]-	242.00192	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe