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]+ 317.113206 176.7
[M+Na]+ 339.095148 184.3
[M-H]- 315.098654 181.3
[M+NH4]+ 334.139753 183.8
[M+K]+ 355.069088 179.2
[M+H-H2O]+ 299.103190 168.9
[M+HCOO]- 361.104131 191.4
[M+CH3COO]- 375.119781 201.6
[M+Na-2H]- 337.080596 178.0
[M]+ 316.10538142 176.2
[M]- 316.10647858 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.