CID 214703

Brn 0713003

Structural Information

Molecular Formula
C17H20N2O5
SMILES
CCCC(=O)OCCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
InChI
InChI=1S/C17H20N2O5/c1-2-7-13(20)24-11-6-10-17(12-8-4-3-5-9-12)14(21)18-16(23)19-15(17)22/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,18,19,21,22,23)
InChIKey
AEANSOICQCJIBN-UHFFFAOYSA-N
Compound name
3-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)propyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14448 176.8
[M+Na]+ 355.12642 182.3
[M-H]- 331.12992 177.3
[M+NH4]+ 350.17102 188.0
[M+K]+ 371.10036 177.9
[M+H-H2O]+ 315.13446 168.5
[M+HCOO]- 377.13540 190.9
[M+CH3COO]- 391.15105 203.3
[M+Na-2H]- 353.11187 177.8
[M]+ 332.13665 175.2
[M]- 332.13775 175.2
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.