CID 392534

Nsc693050

Structural Information

Molecular Formula
C17H16N4O
SMILES
C1CC(=NC1)C2=C(NN(C2=O)C3=CC=CC=C3)C4=CC=CN4
InChI
InChI=1S/C17H16N4O/c22-17-15(13-8-4-10-18-13)16(14-9-5-11-19-14)20-21(17)12-6-2-1-3-7-12/h1-3,5-7,9,11,19-20H,4,8,10H2
InChIKey
ZCOABKTZTXMCIL-UHFFFAOYSA-N
Compound name
4-(3,4-dihydro-2H-pyrrol-5-yl)-2-phenyl-5-(1H-pyrrol-2-yl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.13242 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13970 163.9
[M+Na]+ 315.12164 173.2
[M-H]- 291.12514 171.1
[M+NH4]+ 310.16624 177.5
[M+K]+ 331.09558 166.6
[M+H-H2O]+ 275.12968 154.2
[M+HCOO]- 337.13062 184.5
[M+CH3COO]- 351.14627 175.2
[M+Na-2H]- 313.10709 163.0
[M]+ 292.13187 162.1
[M]- 292.13297 162.1
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.