CID 15958295

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

Structural Information

Molecular Formula
C17H13N3O2
SMILES
C1=CC=C2C=C(C=CC2=C1)CN3C(=O)C=CN(C3=O)CC#N
InChI
InChI=1S/C17H13N3O2/c18-8-10-19-9-7-16(21)20(17(19)22)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-7,9,11H,10,12H2
InChIKey
NVCMBQJUDSQOSR-UHFFFAOYSA-N
Compound name
2-[3-(naphthalen-2-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]+ 292.108046 169.0
[M+Na]+ 314.089988 181.4
[M-H]- 290.093494 172.3
[M+NH4]+ 309.134593 180.9
[M+K]+ 330.063928 173.3
[M+H-H2O]+ 274.098030 152.8
[M+HCOO]- 336.098971 186.0
[M+CH3COO]- 350.114621 178.8
[M+Na-2H]- 312.075436 174.3
[M]+ 291.10022142 165.6
[M]- 291.10131858 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.