CID 15958293

1(2h)-pyrimidineacetonitrile, 3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2,4-dioxo-

Structural Information

Molecular Formula
C16H17N3O5
SMILES
COC1=CC(=CC(=C1OC)OC)CN2C(=O)C=CN(C2=O)CC#N
InChI
InChI=1S/C16H17N3O5/c1-22-12-8-11(9-13(23-2)15(12)24-3)10-19-14(20)4-6-18(7-5-17)16(19)21/h4,6,8-9H,7,10H2,1-3H3
InChIKey
TYLQVWNMOBRKPZ-UHFFFAOYSA-N
Compound name
2-[2,4-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.11682 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12410 169.9
[M+Na]+ 354.10604 181.8
[M-H]- 330.10954 173.3
[M+NH4]+ 349.15064 179.9
[M+K]+ 370.07998 178.4
[M+H-H2O]+ 314.11408 153.9
[M+HCOO]- 376.11502 188.1
[M+CH3COO]- 390.13067 220.0
[M+Na-2H]- 352.09149 172.3
[M]+ 331.11627 172.0
[M]- 331.11737 172.0
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.