CID 369876

Nsc642069

Structural Information

Molecular Formula
C12H8BrN3O5
SMILES
C1=CC(=CC=C1NC(=O)C(=O)C2C(=O)NC(=O)NC2=O)Br
InChI
InChI=1S/C12H8BrN3O5/c13-5-1-3-6(4-2-5)14-11(20)8(17)7-9(18)15-12(21)16-10(7)19/h1-4,7H,(H,14,20)(H2,15,16,18,19,21)
InChIKey
LDGJXINPDDYTPM-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-oxo-2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.96472 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.97200 163.2
[M+Na]+ 375.95394 172.0
[M-H]- 351.95744 167.0
[M+NH4]+ 370.99854 175.0
[M+K]+ 391.92788 159.6
[M+H-H2O]+ 335.96198 160.8
[M+HCOO]- 397.96292 176.9
[M+CH3COO]- 411.97857 204.8
[M+Na-2H]- 373.93939 165.4
[M]+ 352.96417 176.6
[M]- 352.96527 176.6
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.