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]+ 318.12370 177.1
[M+Na]+ 340.10564 188.5
[M-H]- 316.10914 181.9
[M+NH4]+ 335.15024 186.7
[M+K]+ 356.07958 180.3
[M+H-H2O]+ 300.11368 159.7
[M+HCOO]- 362.11462 194.7
[M+CH3COO]- 376.13027 186.2
[M+Na-2H]- 338.09109 180.6
[M]+ 317.11587 172.9
[M]- 317.11697 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.