CID 15933

5-ethyl-5-(4-diethylamino-2-butynyl)barbituric acid hydrochloride

Structural Information

Molecular Formula
C14H21N3O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)CC#CCN(CC)CC
InChI
InChI=1S/C14H21N3O3/c1-4-14(9-7-8-10-17(5-2)6-3)11(18)15-13(20)16-12(14)19/h4-6,9-10H2,1-3H3,(H2,15,16,18,19,20)
InChIKey
VYQJASIKSVNQAX-UHFFFAOYSA-N
Compound name
5-[4-(diethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1583 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.16558 161.8
[M+Na]+ 302.14752 169.3
[M-H]- 278.15102 159.5
[M+NH4]+ 297.19212 174.6
[M+K]+ 318.12146 165.1
[M+H-H2O]+ 262.15556 149.2
[M+HCOO]- 324.15650 172.5
[M+CH3COO]- 338.17215 206.1
[M+Na-2H]- 300.13297 162.2
[M]+ 279.15775 154.7
[M]- 279.15885 154.7
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.