CID 505844

Schembl12290107

Structural Information

Molecular Formula
C14H6BrN3O2
SMILES
C1=CC2=C(C=C1Br)C(=O)C3=NC4=C(C=CN=C4)C(=O)N23
InChI
InChI=1S/C14H6BrN3O2/c15-7-1-2-11-9(5-7)12(19)13-17-10-6-16-4-3-8(10)14(20)18(11)13/h1-6H
InChIKey
DGCWSSLVLNPSLK-UHFFFAOYSA-N
Compound name
14-bromo-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

326.96432 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.97160 163.9
[M+Na]+ 349.95354 180.1
[M-H]- 325.95704 170.4
[M+NH4]+ 344.99814 183.1
[M+K]+ 365.92748 167.6
[M+H-H2O]+ 309.96158 162.7
[M+HCOO]- 371.96252 181.4
[M+CH3COO]- 385.97817 178.4
[M+Na-2H]- 347.93899 172.4
[M]+ 326.96377 185.7
[M]- 326.96487 185.7
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