CID 5272089

Chembl116407

Structural Information

Molecular Formula
C21H22N4
SMILES
CC1=CC2=C(C=C1)N(C3=C(C(=NN=C23)N)C4=CC=C(C=C4)C(C)C)C
InChI
InChI=1S/C21H22N4/c1-12(2)14-6-8-15(9-7-14)18-20-19(23-24-21(18)22)16-11-13(3)5-10-17(16)25(20)4/h5-12H,1-4H3,(H2,22,24)
InChIKey
UIGMPSCBWSLTIK-UHFFFAOYSA-N
Compound name
5,8-dimethyl-4-(4-propan-2-ylphenyl)pyridazino[4,3-b]indol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.18445 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19173 184.3
[M+Na]+ 353.17367 195.7
[M-H]- 329.17717 189.8
[M+NH4]+ 348.21827 198.2
[M+K]+ 369.14761 188.2
[M+H-H2O]+ 313.18171 174.4
[M+HCOO]- 375.18265 203.1
[M+CH3COO]- 389.19830 195.1
[M+Na-2H]- 351.15912 186.4
[M]+ 330.18390 187.1
[M]- 330.18500 187.1
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.