CID 216561

37431-38-2

Structural Information

Molecular Formula
C15H16N2O5
SMILES
CCC(=O)OC1(C(=O)NC(=O)NC1=O)C(C)C2=CC=CC=C2
InChI
InChI=1S/C15H16N2O5/c1-3-11(18)22-15(9(2)10-7-5-4-6-8-10)12(19)16-14(21)17-13(15)20/h4-9H,3H2,1-2H3,(H2,16,17,19,20,21)
InChIKey
CLFJVCIWWFEVMI-UHFFFAOYSA-N
Compound name
[2,4,6-trioxo-5-(1-phenylethyl)-1,3-diazinan-5-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

304.10593 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.11321 167.7
[M+Na]+ 327.09515 173.8
[M-H]- 303.09865 168.8
[M+NH4]+ 322.13975 180.0
[M+K]+ 343.06909 170.4
[M+H-H2O]+ 287.10319 160.1
[M+HCOO]- 349.10413 181.5
[M+CH3COO]- 363.11978 198.3
[M+Na-2H]- 325.08060 168.6
[M]+ 304.10538 164.9
[M]- 304.10648 164.9
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

patents stripe