CID 15958292

2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-pyrimidin-1-yl]acetonitrile

Structural Information

Molecular Formula
C15H15N3O4
SMILES
COC1=CC(=CC(=C1)CN2C(=O)C=CN(C2=O)CC#N)OC
InChI
InChI=1S/C15H15N3O4/c1-21-12-7-11(8-13(9-12)22-2)10-18-14(19)3-5-17(6-4-16)15(18)20/h3,5,7-9H,6,10H2,1-2H3
InChIKey
UMPTUEXGSZARIC-UHFFFAOYSA-N
Compound name
2-[3-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

301.10626 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11354 164.3
[M+Na]+ 324.09548 176.1
[M-H]- 300.09898 167.5
[M+NH4]+ 319.14008 175.4
[M+K]+ 340.06942 172.1
[M+H-H2O]+ 284.10352 148.4
[M+HCOO]- 346.10446 182.7
[M+CH3COO]- 360.12011 214.2
[M+Na-2H]- 322.08093 167.7
[M]+ 301.10571 164.5
[M]- 301.10681 164.5
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.