CID 118262210

1699749-05-7

Structural Information

Molecular Formula
C10H6BrN3
SMILES
C1=CC(=NC2=C1C3=C(N2)C=CN=C3)Br
InChI
InChI=1S/C10H6BrN3/c11-9-2-1-6-7-5-12-4-3-8(7)13-10(6)14-9/h1-5H,(H,13,14)
InChIKey
FYFAESRRWBSTMD-UHFFFAOYSA-N
Compound name
11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

246.9745 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.98178 143.6
[M+Na]+ 269.96372 158.7
[M-H]- 245.96722 147.6
[M+NH4]+ 265.00832 164.3
[M+K]+ 285.93766 146.0
[M+H-H2O]+ 229.97176 143.2
[M+HCOO]- 291.97270 162.3
[M+CH3COO]- 305.98835 158.7
[M+Na-2H]- 267.94917 154.5
[M]+ 246.97395 162.9
[M]- 246.97505 162.9
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

patents stripe