CID 15958288

3-[[3-(cyanomethyl)-2,6-dioxo-pyrimidin-1-yl]methyl]benzonitrile

Structural Information

Molecular Formula
C14H10N4O2
SMILES
C1=CC(=CC(=C1)C#N)CN2C(=O)C=CN(C2=O)CC#N
InChI
InChI=1S/C14H10N4O2/c15-5-7-17-6-4-13(19)18(14(17)20)10-12-3-1-2-11(8-12)9-16/h1-4,6,8H,7,10H2
InChIKey
WDHQBFSZLSJVBX-UHFFFAOYSA-N
Compound name
3-[[3-(cyanomethyl)-2,6-dioxopyrimidin-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.08038 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08766 165.8
[M+Na]+ 289.06960 176.5
[M-H]- 265.07310 167.9
[M+NH4]+ 284.11420 174.2
[M+K]+ 305.04354 171.3
[M+H-H2O]+ 249.07764 147.9
[M+HCOO]- 311.07858 176.8
[M+CH3COO]- 325.09423 224.2
[M+Na-2H]- 287.05505 167.1
[M]+ 266.07983 158.5
[M]- 266.08093 158.5
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.