CID 53419321

681441-19-0

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

CCOC(=O)C1=CN(N=C1)C2=CC=C(C=C2)N

InChI

InChI=1S/C12H13N3O2/c1-2-17-12(16)9-7-14-15(8-9)11-5-3-10(13)4-6-11/h3-8H,2,13H2,1H3

InChIKey

UFTVBVSDQMOPIZ-UHFFFAOYSA-N

Compound name

ethyl 1-(4-aminophenyl)pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 231.10077 Da
Monoisotopic Mass: 1.4
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]+	232.10805	150.8
[M+Na]+	254.08999	159.1
[M-H]-	230.09349	155.0
[M+NH4]+	249.13459	167.3
[M+K]+	270.06393	156.1
[M+H-H2O]+	214.09803	142.3
[M+HCOO]-	276.09897	174.1
[M+CH3COO]-	290.11462	191.2
[M+Na-2H]-	252.07544	154.2
[M]+	231.10022	151.5
[M]-	231.10132	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe