CID 216563

37431-40-6

Structural Information

Molecular Formula
C17H20N2O5
SMILES
CCC(=O)OC1(C(=O)N(C(=O)N(C1=O)C)C)C(C)C2=CC=CC=C2
InChI
InChI=1S/C17H20N2O5/c1-5-13(20)24-17(11(2)12-9-7-6-8-10-12)14(21)18(3)16(23)19(4)15(17)22/h6-11H,5H2,1-4H3
InChIKey
MJRCRPBSITUCBV-UHFFFAOYSA-N
Compound name
[1,3-dimethyl-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

1
Patents

332.1372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14448 172.4
[M+Na]+ 355.12642 180.4
[M-H]- 331.12992 176.7
[M+NH4]+ 350.17102 185.6
[M+K]+ 371.10036 178.4
[M+H-H2O]+ 315.13446 164.6
[M+HCOO]- 377.13540 188.6
[M+CH3COO]- 391.15105 211.5
[M+Na-2H]- 353.11187 172.2
[M]+ 332.13665 174.9
[M]- 332.13775 174.9
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