CID 460378

Chembl2115324

Structural Information

Molecular Formula
C14H12Br2N4O
SMILES
CCN1C2=CC(=C(N=C2N(C(=O)C3=C1N=CC=C3)C)Br)Br
InChI
InChI=1S/C14H12Br2N4O/c1-3-20-10-7-9(15)11(16)18-13(10)19(2)14(21)8-5-4-6-17-12(8)20/h4-7H,3H2,1-2H3
InChIKey
FLZQUOIQTADNSB-UHFFFAOYSA-N
Compound name
13,14-dibromo-2-ethyl-10-methyl-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.9378 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.94508 153.7
[M+Na]+ 432.92702 165.7
[M-H]- 408.93052 159.4
[M+NH4]+ 427.97162 167.0
[M+K]+ 448.90096 154.1
[M+H-H2O]+ 392.93506 160.0
[M+HCOO]- 454.93600 164.2
[M+CH3COO]- 468.95165 165.9
[M+Na-2H]- 430.91247 161.2
[M]+ 409.93725 185.7
[M]- 409.93835 185.7
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

No patent data available for this compound.