CID 103634

52434-90-9

Structural Information

Molecular Formula
C12H15Br6N3O3
SMILES
C(C(CBr)Br)N1C(=O)N(C(=O)N(C1=O)CC(CBr)Br)CC(CBr)Br
InChI
InChI=1S/C12H15Br6N3O3/c13-1-7(16)4-19-10(22)20(5-8(17)2-14)12(24)21(11(19)23)6-9(18)3-15/h7-9H,1-6H2
InChIKey
NZUPFZNVGSWLQC-UHFFFAOYSA-N
Compound name
1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

25
References

5119
Patents

722.6214 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.62868 177.7
[M+Na]+ 745.61062 186.9
[M-H]- 721.61412 181.2
[M+NH4]+ 740.65522 182.8
[M+K]+ 761.58456 176.2
[M+H-H2O]+ 705.61866 191.6
[M+HCOO]- 767.61960 180.0
[M+CH3COO]- 781.63525 252.6
[M+Na-2H]- 743.59607 176.0
[M]+ 722.62085 198.9
[M]- 722.62195 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe