CID 3329931

55983-92-1

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₃

SMILES

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

InChI

InChI=1S/C12H11ClN2O3/c1-2-18-12(17)10-7-11(16)15(14-10)9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3

InChIKey

SZQLUXCXCLAPLL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 266.0458 Da
Monoisotopic Mass: 2.2
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]+	267.053076	155.8
[M+Na]+	289.035018	165.8
[M-H]-	265.038524	160.3
[M+NH4]+	284.079623	172.4
[M+K]+	305.008958	161.7
[M+H-H2O]+	249.043060	148.2
[M+HCOO]-	311.044001	172.9
[M+CH3COO]-	325.059651	193.4
[M+Na-2H]-	287.020466	157.6
[M]+	266.04525142	159.8
[M]-	266.04634858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe