CID 5272078

Chembl114561

Structural Information

Molecular Formula
C16H11BrN4
SMILES
C1=CC=C2C(=C1)C3=NN=C(C(=C3N2)C4=CC(=CC=C4)Br)N
InChI
InChI=1S/C16H11BrN4/c17-10-5-3-4-9(8-10)13-15-14(20-21-16(13)18)11-6-1-2-7-12(11)19-15/h1-8,19H,(H2,18,21)
InChIKey
IVAVJYSFIOVYEC-UHFFFAOYSA-N
Compound name
4-(3-bromophenyl)-5H-pyridazino[4,3-b]indol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.01672 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.02400 169.8
[M+Na]+ 361.00594 183.8
[M-H]- 337.00944 176.5
[M+NH4]+ 356.05054 186.2
[M+K]+ 376.97988 169.2
[M+H-H2O]+ 321.01398 167.7
[M+HCOO]- 383.01492 187.9
[M+CH3COO]- 397.03057 182.8
[M+Na-2H]- 358.99139 177.8
[M]+ 338.01617 187.7
[M]- 338.01727 187.7
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

No patent data available for this compound.