CID 479336

Chembl2347777

Structural Information

Molecular Formula
C14H6BrN3O2
SMILES
C1=CC2=C(C=C1Br)C(=O)C3=NC4=C(C=NC=C4)C(=O)N23
InChI
InChI=1S/C14H6BrN3O2/c15-7-1-2-11-8(5-7)12(19)13-17-10-3-4-16-6-9(10)14(20)18(11)13/h1-6H
InChIKey
MIDDVCJFJSGVQD-UHFFFAOYSA-N
Compound name
14-bromo-2,6,10-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

1
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

literature stripe

Patent stripe

patents stripe