CID 2388927

554405-18-4

Structural Information

Molecular Formula
C21H24N4O4
SMILES
COC1=C(C=C(C=C1)CCNC2=C(N(C(=O)NC2=O)CC3=CC=CC=C3)N)OC
InChI
InChI=1S/C21H24N4O4/c1-28-16-9-8-14(12-17(16)29-2)10-11-23-18-19(22)25(21(27)24-20(18)26)13-15-6-4-3-5-7-15/h3-9,12,23H,10-11,13,22H2,1-2H3,(H,24,26,27)
InChIKey
VBIJPPJDAHWQJE-UHFFFAOYSA-N
Compound name
6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

396.17975 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.18703 195.7
[M+Na]+ 419.16897 203.5
[M-H]- 395.17247 201.8
[M+NH4]+ 414.21357 202.6
[M+K]+ 435.14291 197.4
[M+H-H2O]+ 379.17701 184.1
[M+HCOO]- 441.17795 217.0
[M+CH3COO]- 455.19360 226.2
[M+Na-2H]- 417.15442 197.9
[M]+ 396.17920 197.8
[M]- 396.18030 197.8
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.