CID 135434882

Chembl159187

Structural Information

Molecular Formula
C21H18N4O
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N3CCC4=CC=CC=C4C3)C#N
InChI
InChI=1S/C21H18N4O/c1-14-6-8-16(9-7-14)19-18(12-22)20(26)24-21(23-19)25-11-10-15-4-2-3-5-17(15)13-25/h2-9H,10-11,13H2,1H3,(H,23,24,26)
InChIKey
WERBMBVFUKUWBT-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.14807 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15535 185.8
[M+Na]+ 365.13729 196.1
[M-H]- 341.14079 188.1
[M+NH4]+ 360.18189 193.3
[M+K]+ 381.11123 185.3
[M+H-H2O]+ 325.14533 167.7
[M+HCOO]- 387.14627 196.9
[M+CH3COO]- 401.16192 192.6
[M+Na-2H]- 363.12274 188.2
[M]+ 342.14752 177.0
[M]- 342.14862 177.0
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.