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]+ 397.187026 195.7
[M+Na]+ 419.168968 203.5
[M-H]- 395.172474 201.8
[M+NH4]+ 414.213573 202.6
[M+K]+ 435.142908 197.4
[M+H-H2O]+ 379.177010 184.1
[M+HCOO]- 441.177951 217.0
[M+CH3COO]- 455.193601 226.2
[M+Na-2H]- 417.154416 197.9
[M]+ 396.17920142 197.8
[M]- 396.18029858 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.