CID 104601

53761-10-7

Structural Information

Molecular Formula
C16H16N2O5
SMILES
C1CC1C(=O)OC2(C(=O)NC(=O)NC2=O)CCC3=CC=CC=C3
InChI
InChI=1S/C16H16N2O5/c19-12(11-6-7-11)23-16(9-8-10-4-2-1-3-5-10)13(20)17-15(22)18-14(16)21/h1-5,11H,6-9H2,(H2,17,18,20,21,22)
InChIKey
YRRYKNQYTLXTQU-UHFFFAOYSA-N
Compound name
[2,4,6-trioxo-5-(2-phenylethyl)-1,3-diazinan-5-yl] cyclopropanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.10593 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11321 176.7
[M+Na]+ 339.09515 184.3
[M-H]- 315.09865 181.3
[M+NH4]+ 334.13975 183.8
[M+K]+ 355.06909 179.2
[M+H-H2O]+ 299.10319 168.9
[M+HCOO]- 361.10413 191.4
[M+CH3COO]- 375.11978 201.6
[M+Na-2H]- 337.08060 178.0
[M]+ 316.10538 176.2
[M]- 316.10648 176.2
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.