CID 135434928

Chembl346472

Structural Information

Molecular Formula
C22H21N5O
SMILES
CN(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N3CCC4=CC=CC=C4C3)C#N
InChI
InChI=1S/C22H21N5O/c1-26(2)18-9-7-16(8-10-18)20-19(13-23)21(28)25-22(24-20)27-12-11-15-5-3-4-6-17(15)14-27/h3-10H,11-12,14H2,1-2H3,(H,24,25,28)
InChIKey
VAMZOLSIQQIFHP-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.17462 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.18190 193.0
[M+Na]+ 394.16384 201.9
[M-H]- 370.16734 196.1
[M+NH4]+ 389.20844 199.5
[M+K]+ 410.13778 192.3
[M+H-H2O]+ 354.17188 174.3
[M+HCOO]- 416.17282 205.0
[M+CH3COO]- 430.18847 199.2
[M+Na-2H]- 392.14929 194.9
[M]+ 371.17407 184.9
[M]- 371.17517 184.9
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.