CID 157892

83279-66-7

Structural Information

Molecular Formula

C₁₂H₁₁Cl₂N₃O₂

SMILES

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

InChI

InChI=1S/C12H11Cl2N3O2/c1-2-19-12(18)8-6-16-17(11(8)15)10-4-3-7(13)5-9(10)14/h3-6H,2,15H2,1H3

InChIKey

XOBRIYKLMQJCBQ-UHFFFAOYSA-N

Compound name

ethyl 5-amino-1-(2,4-dichlorophenyl)pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 299.02283 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]+	300.030106	163.9
[M+Na]+	322.012048	174.9
[M-H]-	298.015554	167.8
[M+NH4]+	317.056653	179.5
[M+K]+	337.985988	169.1
[M+H-H2O]+	282.020090	156.7
[M+HCOO]-	344.021031	177.2
[M+CH3COO]-	358.036681	201.8
[M+Na-2H]-	319.997496	164.5
[M]+	299.02228142	168.4
[M]-	299.02337858	168.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe