CID 14368

Brn 0922038

Structural Information

Molecular Formula
C12H17N3O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)CC#CCN(C)C
InChI
InChI=1S/C12H17N3O3/c1-4-12(7-5-6-8-15(2)3)9(16)13-11(18)14-10(12)17/h4,7-8H2,1-3H3,(H2,13,14,16,17,18)
InChIKey
RAAWOJMVIFFBTA-UHFFFAOYSA-N
Compound name
5-[4-(dimethylamino)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

251.127 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13428 154.5
[M+Na]+ 274.11622 162.7
[M-H]- 250.11972 152.5
[M+NH4]+ 269.16082 168.2
[M+K]+ 290.09016 158.9
[M+H-H2O]+ 234.12426 142.2
[M+HCOO]- 296.12520 165.7
[M+CH3COO]- 310.14085 200.7
[M+Na-2H]- 272.10167 155.7
[M]+ 251.12645 146.7
[M]- 251.12755 146.7
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.