CID 135434908

Oprea1_819464

Structural Information

Molecular Formula
C19H16N4O2
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCC3=CC=CC=C3)C#N
InChI
InChI=1S/C19H16N4O2/c1-25-15-9-7-14(8-10-15)17-16(11-20)18(24)23-19(22-17)21-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H2,21,22,23,24)
InChIKey
OVCKEZSIFHJWMK-UHFFFAOYSA-N
Compound name
2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

332.12732 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13460 181.9
[M+Na]+ 355.11654 191.5
[M-H]- 331.12004 185.3
[M+NH4]+ 350.16114 189.9
[M+K]+ 371.09048 183.6
[M+H-H2O]+ 315.12458 164.5
[M+HCOO]- 377.12552 198.8
[M+CH3COO]- 391.14117 189.7
[M+Na-2H]- 353.10199 185.5
[M]+ 332.12677 176.0
[M]- 332.12787 176.0
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

patents stripe