CID 135434912

Chembl422014

Structural Information

Molecular Formula
C21H18N4O2
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N3CCC4=CC=CC=C4C3)C#N
InChI
InChI=1S/C21H18N4O2/c1-27-17-8-6-15(7-9-17)19-18(12-22)20(26)24-21(23-19)25-11-10-14-4-2-3-5-16(14)13-25/h2-9H,10-11,13H2,1H3,(H,23,24,26)
InChIKey
DCULXMKGOUMBRY-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.14297 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15025 187.9
[M+Na]+ 381.13219 198.0
[M-H]- 357.13569 190.2
[M+NH4]+ 376.17679 194.7
[M+K]+ 397.10613 187.9
[M+H-H2O]+ 341.14023 169.6
[M+HCOO]- 403.14117 199.1
[M+CH3COO]- 417.15682 194.6
[M+Na-2H]- 379.11764 190.4
[M]+ 358.14242 180.3
[M]- 358.14352 180.3
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

No patent data available for this compound.