CID 77747

1-(4-aminophenyl)-3-ethoxy-2-pyrazolin-5-one

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂

SMILES

CCOC1=NN(C(=O)C1)C2=CC=C(C=C2)N

InChI

InChI=1S/C11H13N3O2/c1-2-16-10-7-11(15)14(13-10)9-5-3-8(12)4-6-9/h3-6H,2,7,12H2,1H3

InChIKey

IZFXFWHTVIURLG-UHFFFAOYSA-N

Compound name

2-(4-aminophenyl)-5-ethoxy-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 219.10077 Da
Monoisotopic Mass: 1.0
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]+	220.108046	147.5
[M+Na]+	242.089988	156.4
[M-H]-	218.093494	151.7
[M+NH4]+	237.134593	164.8
[M+K]+	258.063928	153.4
[M+H-H2O]+	202.098030	139.3
[M+HCOO]-	264.098971	170.6
[M+CH3COO]-	278.114621	188.9
[M+Na-2H]-	240.075436	150.9
[M]+	219.10022142	147.4
[M]-	219.10131858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe