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

2
Patents

332.1372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.144476 172.4
[M+Na]+ 355.126418 180.4
[M-H]- 331.129924 176.7
[M+NH4]+ 350.171023 185.6
[M+K]+ 371.100358 178.4
[M+H-H2O]+ 315.134460 164.6
[M+HCOO]- 377.135401 188.6
[M+CH3COO]- 391.151051 211.5
[M+Na-2H]- 353.111866 172.2
[M]+ 332.13665142 174.9
[M]- 332.13774858 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