CID 5272080

Chembl114900

Structural Information

Molecular Formula
C19H17BrN4
SMILES
CC(C)C1=CC=C(C=C1)C2=C3C(=NN=C2N)C4=C(N3)C=CC(=C4)Br
InChI
InChI=1S/C19H17BrN4/c1-10(2)11-3-5-12(6-4-11)16-18-17(23-24-19(16)21)14-9-13(20)7-8-15(14)22-18/h3-10,22H,1-2H3,(H2,21,24)
InChIKey
SYFSPGSHKAWMGU-UHFFFAOYSA-N
Compound name
8-bromo-4-(4-propan-2-ylphenyl)-5H-pyridazino[4,3-b]indol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.06366 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.07094 184.8
[M+Na]+ 403.05288 197.8
[M-H]- 379.05638 191.3
[M+NH4]+ 398.09748 199.6
[M+K]+ 419.02682 183.1
[M+H-H2O]+ 363.06092 182.3
[M+HCOO]- 425.06186 200.8
[M+CH3COO]- 439.07751 196.5
[M+Na-2H]- 401.03833 189.2
[M]+ 380.06311 203.3
[M]- 380.06421 203.3
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.