CID 469751

Ethyl 4-(6-benzyl-5-isopropyl-2,4-dioxo-pyrimidin-1-yl)butanoate

Structural Information

Molecular Formula
C20H26N2O4
SMILES
CCOC(=O)CCCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C20H26N2O4/c1-4-26-17(23)11-8-12-22-16(13-15-9-6-5-7-10-15)18(14(2)3)19(24)21-20(22)25/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,21,24,25)
InChIKey
GKBATKDRLHFIFP-UHFFFAOYSA-N
Compound name
ethyl 4-(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.18927 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.19655 185.6
[M+Na]+ 381.17849 192.7
[M-H]- 357.18199 188.3
[M+NH4]+ 376.22309 195.1
[M+K]+ 397.15243 187.9
[M+H-H2O]+ 341.18653 176.0
[M+HCOO]- 403.18747 203.1
[M+CH3COO]- 417.20312 214.7
[M+Na-2H]- 379.16394 185.0
[M]+ 358.18872 189.8
[M]- 358.18982 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.