CID 42859

58860-36-9

Structural Information

Molecular Formula
C8H5BrN4
SMILES
C1=CN2C=CN3C(=CN=C3C2=N1)Br
InChI
InChI=1S/C8H5BrN4/c9-6-5-11-8-7-10-1-2-12(7)3-4-13(6)8/h1-5H
InChIKey
CBORSZFNINNNCF-UHFFFAOYSA-N
Compound name
5-bromo-3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.96976 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.97704 138.5
[M+Na]+ 258.95898 156.0
[M-H]- 234.96248 143.6
[M+NH4]+ 254.00358 161.0
[M+K]+ 274.93292 145.1
[M+H-H2O]+ 218.96702 138.1
[M+HCOO]- 280.96796 160.4
[M+CH3COO]- 294.98361 155.2
[M+Na-2H]- 256.94443 148.8
[M]+ 235.96921 161.5
[M]- 235.97031 161.5
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.