CID 15958294

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

Structural Information

Molecular Formula
C17H13N3O2
SMILES
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C=CN(C3=O)CC#N
InChI
InChI=1S/C17H13N3O2/c18-9-11-19-10-8-16(21)20(17(19)22)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-8,10H,11-12H2
InChIKey
GQDAKINZTBANNM-UHFFFAOYSA-N
Compound name
2-[3-(naphthalen-1-ylmethyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.10077 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10805 169.0
[M+Na]+ 314.08999 181.4
[M-H]- 290.09349 172.3
[M+NH4]+ 309.13459 180.9
[M+K]+ 330.06393 173.3
[M+H-H2O]+ 274.09803 152.8
[M+HCOO]- 336.09897 186.0
[M+CH3COO]- 350.11462 178.8
[M+Na-2H]- 312.07544 174.3
[M]+ 291.10022 165.6
[M]- 291.10132 165.6
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.