CID 3051586

67489-33-2

Structural Information

Molecular Formula
C15H22N2O5
SMILES
CCCCC1(C(=O)NC(=O)N(C1=O)CC(=O)OCC)CC=C
InChI
InChI=1S/C15H22N2O5/c1-4-7-9-15(8-5-2)12(19)16-14(21)17(13(15)20)10-11(18)22-6-3/h5H,2,4,6-10H2,1,3H3,(H,16,19,21)
InChIKey
MBDBKMSDYWNAPP-UHFFFAOYSA-N
Compound name
ethyl 2-(5-butyl-2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.15286 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16014 168.7
[M+Na]+ 333.14208 175.5
[M-H]- 309.14558 167.6
[M+NH4]+ 328.18668 182.3
[M+K]+ 349.11602 172.4
[M+H-H2O]+ 293.15012 162.4
[M+HCOO]- 355.15106 183.8
[M+CH3COO]- 369.16671 204.2
[M+Na-2H]- 331.12753 168.5
[M]+ 310.15231 170.7
[M]- 310.15341 170.7
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.