CID 3072258

Brn 4879404

Structural Information

Molecular Formula
C12H7BrN6O
SMILES
C1=CC(=CC=C1N2C=NN3C2=NC4=C(C3=O)C=NN4)Br
InChI
InChI=1S/C12H7BrN6O/c13-7-1-3-8(4-2-7)18-6-15-19-11(20)9-5-14-17-10(9)16-12(18)19/h1-6H,(H,14,17)
InChIKey
XXSQSZVISHBWJE-UHFFFAOYSA-N
Compound name
10-(4-bromophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.98648 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.99376 160.9
[M+Na]+ 352.97570 178.5
[M-H]- 328.97920 166.0
[M+NH4]+ 348.02030 176.3
[M+K]+ 368.94964 165.4
[M+H-H2O]+ 312.98374 159.2
[M+HCOO]- 374.98468 178.9
[M+CH3COO]- 389.00033 175.0
[M+Na-2H]- 350.96115 168.9
[M]+ 329.98593 183.1
[M]- 329.98703 183.1
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.