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]+ 236.977036 138.5
[M+Na]+ 258.958978 156.0
[M-H]- 234.962484 143.6
[M+NH4]+ 254.003583 161.0
[M+K]+ 274.932918 145.1
[M+H-H2O]+ 218.967020 138.1
[M+HCOO]- 280.967961 160.4
[M+CH3COO]- 294.983611 155.2
[M+Na-2H]- 256.944426 148.8
[M]+ 235.96921142 161.5
[M]- 235.97030858 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.