CID 216642

Brn 0762857

Structural Information

Molecular Formula
C14H13ClN2O5
SMILES
CCC(=O)OC1(C(=O)NC(=O)NC1=O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H13ClN2O5/c1-2-10(18)22-14(7-8-3-5-9(15)6-4-8)11(19)16-13(21)17-12(14)20/h3-6H,2,7H2,1H3,(H2,16,17,19,20,21)
InChIKey
UURFJSULFODECU-UHFFFAOYSA-N
Compound name
[5-[(4-chlorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.0513 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.05858 167.3
[M+Na]+ 347.04052 175.8
[M-H]- 323.04402 168.8
[M+NH4]+ 342.08512 180.1
[M+K]+ 363.01446 170.5
[M+H-H2O]+ 307.04856 160.7
[M+HCOO]- 369.04950 178.0
[M+CH3COO]- 383.06515 199.4
[M+Na-2H]- 345.02597 169.0
[M]+ 324.05075 167.3
[M]- 324.05185 167.3
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