CID 135434877

Chembl158370

Structural Information

Molecular Formula
C19H16N4O
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCC3=CC=CC=C3)C#N
InChI
InChI=1S/C19H16N4O/c1-13-7-9-15(10-8-13)17-16(11-20)18(24)23-19(22-17)21-12-14-5-3-2-4-6-14/h2-10H,12H2,1H3,(H2,21,22,23,24)
InChIKey
WQQTWSGLAJDBTN-UHFFFAOYSA-N
Compound name
2-(benzylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.13242 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13970 179.8
[M+Na]+ 339.12164 189.7
[M-H]- 315.12514 183.2
[M+NH4]+ 334.16624 188.5
[M+K]+ 355.09558 181.0
[M+H-H2O]+ 299.12968 162.6
[M+HCOO]- 361.13062 196.6
[M+CH3COO]- 375.14627 187.8
[M+Na-2H]- 337.10709 183.3
[M]+ 316.13187 172.7
[M]- 316.13297 172.7
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.