CID 216562

37431-39-3

Structural Information

Molecular Formula
C16H18N2O5
SMILES
CC(C)C(=O)OC1(C(=O)NC(=O)NC1=O)C(C)C2=CC=CC=C2
InChI
InChI=1S/C16H18N2O5/c1-9(2)12(19)23-16(10(3)11-7-5-4-6-8-11)13(20)17-15(22)18-14(16)21/h4-10H,1-3H3,(H2,17,18,20,21,22)
InChIKey
IOBTZSDTPDLZMK-UHFFFAOYSA-N
Compound name
[2,4,6-trioxo-5-(1-phenylethyl)-1,3-diazinan-5-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

318.12158 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12886 171.2
[M+Na]+ 341.11080 176.7
[M-H]- 317.11430 172.2
[M+NH4]+ 336.15540 182.9
[M+K]+ 357.08474 173.7
[M+H-H2O]+ 301.11884 163.8
[M+HCOO]- 363.11978 183.8
[M+CH3COO]- 377.13543 202.3
[M+Na-2H]- 339.09625 170.6
[M]+ 318.12103 168.2
[M]- 318.12213 168.2
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

patents stripe