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]+ 332.124096 169.9
[M+Na]+ 354.106038 181.8
[M-H]- 330.109544 173.3
[M+NH4]+ 349.150643 179.9
[M+K]+ 370.079978 178.4
[M+H-H2O]+ 314.114080 153.9
[M+HCOO]- 376.115021 188.1
[M+CH3COO]- 390.130671 220.0
[M+Na-2H]- 352.091486 172.3
[M]+ 331.11627142 172.0
[M]- 331.11736858 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.