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

3
Patents

244.13242 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.