CID 15958296

2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]pyrimidin-1-yl]acetonitrile

Structural Information

Molecular Formula
C19H15N3O2
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C(=O)C=CN(C3=O)CC#N
InChI
InChI=1S/C19H15N3O2/c20-11-13-21-12-10-18(23)22(19(21)24)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-10,12H,13-14H2
InChIKey
RPGYMPPHXIKANP-UHFFFAOYSA-N
Compound name
2-[2,4-dioxo-3-[(4-phenylphenyl)methyl]pyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.11642 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.123696 177.1
[M+Na]+ 340.105638 188.5
[M-H]- 316.109144 181.9
[M+NH4]+ 335.150243 186.7
[M+K]+ 356.079578 180.3
[M+H-H2O]+ 300.113680 159.7
[M+HCOO]- 362.114621 194.7
[M+CH3COO]- 376.130271 186.2
[M+Na-2H]- 338.091086 180.6
[M]+ 317.11587142 172.9
[M]- 317.11696858 172.9
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.