CID 505775

Schembl4593735

Structural Information

Molecular Formula
C14H6BrN3O2
SMILES
C1=CC2=C(N=C1)N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)Br
InChI
InChI=1S/C14H6BrN3O2/c15-7-3-4-10-9(6-7)11(19)13-17-12-8(2-1-5-16-12)14(20)18(10)13/h1-6H
InChIKey
BFDUTZXTJZMXIN-UHFFFAOYSA-N
Compound name
14-bromo-2,4,10-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

10
Patents

326.96432 Da
Monoisotopic Mass

2.0
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