CID 37733

Brn 0759915

Structural Information

Molecular Formula
C14H14N2O5
SMILES
CCC(=O)OC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H14N2O5/c1-2-10(17)21-14(8-9-6-4-3-5-7-9)11(18)15-13(20)16-12(14)19/h3-7H,2,8H2,1H3,(H2,15,16,18,19,20)
InChIKey
VASKAMSZFUWCJZ-UHFFFAOYSA-N
Compound name
(5-benzyl-2,4,6-trioxo-1,3-diazinan-5-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.09027 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.09755 163.9
[M+Na]+ 313.07949 170.7
[M-H]- 289.08299 165.0
[M+NH4]+ 308.12409 176.8
[M+K]+ 329.05343 166.9
[M+H-H2O]+ 273.08753 156.2
[M+HCOO]- 335.08847 179.0
[M+CH3COO]- 349.10412 194.3
[M+Na-2H]- 311.06494 166.4
[M]+ 290.08972 161.3
[M]- 290.09082 161.3
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

No patent data available for this compound.