CID 458024

Nsc377142

Structural Information

Molecular Formula
C9H8Br2N4O4
SMILES
CN1C(=O)C2C3(C(=O)NC(=O)C3(N2N(C1=O)C)Br)Br
InChI
InChI=1S/C9H8Br2N4O4/c1-13-4(16)3-8(10)5(17)12-6(18)9(8,11)15(3)14(2)7(13)19/h3H,1-2H3,(H,12,17,18)
InChIKey
XJGAPHQEUCGRST-UHFFFAOYSA-N
Compound name
2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.89124 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.89852 136.1
[M+Na]+ 416.88046 148.2
[M-H]- 392.88396 139.9
[M+NH4]+ 411.92506 149.3
[M+K]+ 432.85440 136.2
[M+H-H2O]+ 376.88850 142.7
[M+HCOO]- 438.88944 144.0
[M+CH3COO]- 452.90509 217.4
[M+Na-2H]- 414.86591 142.6
[M]+ 393.89069 175.9
[M]- 393.89179 175.9
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.