CID 135434895

Chembl158433

Structural Information

Molecular Formula
C20H18N6O
SMILES
C1CN(CCN1C2=CC=CC=C2)C3=NC(=C(C(=O)N3)C#N)C4=CN=CC=C4
InChI
InChI=1S/C20H18N6O/c21-13-17-18(15-5-4-8-22-14-15)23-20(24-19(17)27)26-11-9-25(10-12-26)16-6-2-1-3-7-16/h1-8,14H,9-12H2,(H,23,24,27)
InChIKey
HQXFLJIDCQKWQR-UHFFFAOYSA-N
Compound name
6-oxo-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.1542 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.16148 185.4
[M+Na]+ 381.14342 193.3
[M-H]- 357.14692 185.8
[M+NH4]+ 376.18802 187.7
[M+K]+ 397.11736 183.0
[M+H-H2O]+ 341.15146 164.7
[M+HCOO]- 403.15240 193.8
[M+CH3COO]- 417.16805 190.3
[M+Na-2H]- 379.12887 187.6
[M]+ 358.15365 173.9
[M]- 358.15475 173.9
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.