CID 13303387

91857-59-9

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂

SMILES

CCOC(=O)C1=C(C(=NN1)C2=CC=C(C=C2)Cl)N

InChI

InChI=1S/C12H12ClN3O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,14H2,1H3,(H,15,16)

InChIKey

ZSQNIFUXLRKJNU-UHFFFAOYSA-N

Compound name

ethyl 4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.0618 Da
Monoisotopic Mass: 2.9
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]+	266.069076	158.0
[M+Na]+	288.051018	167.4
[M-H]-	264.054524	160.9
[M+NH4]+	283.095623	173.5
[M+K]+	304.024958	161.9
[M+H-H2O]+	248.059060	150.4
[M+HCOO]-	310.060001	175.0
[M+CH3COO]-	324.075651	193.8
[M+Na-2H]-	286.036466	159.6
[M]+	265.06125142	159.2
[M]-	265.06234858	159.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.