CID 42860

Brn 1117590

Structural Information

Molecular Formula
C8H4Br2N4
SMILES
C1=CN2C(=CN=C2C3=NC=C(N31)Br)Br
InChI
InChI=1S/C8H4Br2N4/c9-5-3-11-7-8-12-4-6(10)14(8)2-1-13(5)7/h1-4H
InChIKey
KRDZLXOREILSPJ-UHFFFAOYSA-N
Compound name
5,10-dibromo-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

313.88028 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.88756 137.4
[M+Na]+ 336.86950 153.4
[M-H]- 312.87300 143.7
[M+NH4]+ 331.91410 157.4
[M+K]+ 352.84344 139.5
[M+H-H2O]+ 296.87754 146.2
[M+HCOO]- 358.87848 154.4
[M+CH3COO]- 372.89413 153.2
[M+Na-2H]- 334.85495 146.9
[M]+ 313.87973 175.2
[M]- 313.88083 175.2
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.