CID 165942757

4-bromo-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H9BrN2O4
SMILES
C1CN(C(=O)NC1=O)C2=C(C=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C11H9BrN2O4/c12-7-2-1-6(10(16)17)5-8(7)14-4-3-9(15)13-11(14)18/h1-2,5H,3-4H2,(H,16,17)(H,13,15,18)
InChIKey
KOXADBPPJGKJJM-UHFFFAOYSA-N
Compound name
4-bromo-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.97458 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.98186 156.6
[M+Na]+ 334.96380 166.9
[M-H]- 310.96730 160.7
[M+NH4]+ 330.00840 170.9
[M+K]+ 350.93774 154.9
[M+H-H2O]+ 294.97184 155.2
[M+HCOO]- 356.97278 170.3
[M+CH3COO]- 370.98843 195.8
[M+Na-2H]- 332.94925 159.8
[M]+ 311.97403 171.2
[M]- 311.97513 171.2
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

No patent data available for this compound.