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]+ 245.139696 155.4
[M+Na]+ 267.121638 162.6
[M-H]- 243.125144 161.2
[M+NH4]+ 262.166243 171.6
[M+K]+ 283.095578 158.7
[M+H-H2O]+ 227.129680 145.9
[M+HCOO]- 289.130621 175.7
[M+CH3COO]- 303.146271 166.9
[M+Na-2H]- 265.107086 155.2
[M]+ 244.13187142 150.8
[M]- 244.13296858 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

literature stripe

Patent stripe

patents stripe