CID 208734

Brn 0718842

Structural Information

Molecular Formula
C20H18N2O5
SMILES
C1=CC=C(C=C1)C(=O)OCCCC2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C20H18N2O5/c23-16(14-8-3-1-4-9-14)27-13-7-12-20(15-10-5-2-6-11-15)17(24)21-19(26)22-18(20)25/h1-6,8-11H,7,12-13H2,(H2,21,22,24,25,26)
InChIKey
PGWOMRGGCVHKIP-UHFFFAOYSA-N
Compound name
3-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.12158 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12886 185.8
[M+Na]+ 389.11080 191.1
[M-H]- 365.11430 189.5
[M+NH4]+ 384.15540 194.8
[M+K]+ 405.08474 185.5
[M+H-H2O]+ 349.11884 175.5
[M+HCOO]- 411.11978 200.1
[M+CH3COO]- 425.13543 208.6
[M+Na-2H]- 387.09625 187.5
[M]+ 366.12103 182.4
[M]- 366.12213 182.4
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.