CID 135434866

Chembl158889

Structural Information

Molecular Formula
C20H15FN4O
SMILES
C1CN(CC2=CC=CC=C21)C3=NC(=C(C(=O)N3)C#N)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H15FN4O/c21-16-7-5-14(6-8-16)18-17(11-22)19(26)24-20(23-18)25-10-9-13-3-1-2-4-15(13)12-25/h1-8H,9-10,12H2,(H,23,24,26)
InChIKey
VVDBOPNOPFSKIP-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.123 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13028 183.3
[M+Na]+ 369.11222 194.0
[M-H]- 345.11572 184.4
[M+NH4]+ 364.15682 190.6
[M+K]+ 385.08616 182.9
[M+H-H2O]+ 329.12026 164.4
[M+HCOO]- 391.12120 193.8
[M+CH3COO]- 405.13685 190.0
[M+Na-2H]- 367.09767 185.7
[M]+ 346.12245 173.3
[M]- 346.12355 173.3
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.