CID 100660

30707-77-8

Structural Information

Molecular Formula

C₁₃H₁₆N₄O

SMILES

C1CCN(C1)C2=NN(C(=O)C2)C3=CC=C(C=C3)N

InChI

InChI=1S/C13H16N4O/c14-10-3-5-11(6-4-10)17-13(18)9-12(15-17)16-7-1-2-8-16/h3-6H,1-2,7-9,14H2

InChIKey

JRZNCVVXDWABEX-UHFFFAOYSA-N

Compound name

2-(4-aminophenyl)-5-pyrrolidin-1-yl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 0
Patents: 244.13242 Da
Monoisotopic Mass: 0.8
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]+	245.13970	155.4
[M+Na]+	267.12164	162.6
[M-H]-	243.12514	161.2
[M+NH4]+	262.16624	171.6
[M+K]+	283.09558	158.7
[M+H-H2O]+	227.12968	145.9
[M+HCOO]-	289.13062	175.7
[M+CH3COO]-	303.14627	166.9
[M+Na-2H]-	265.10709	155.2
[M]+	244.13187	150.8
[M]-	244.13297	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe