CID 5272082

Chembl116849

Structural Information

Molecular Formula
C18H16N4
SMILES
CC1=CC=C(C=C1)C2=C3C(=NN=C2N)C4=CC=CC=C4N3C
InChI
InChI=1S/C18H16N4/c1-11-7-9-12(10-8-11)15-17-16(20-21-18(15)19)13-5-3-4-6-14(13)22(17)2/h3-10H,1-2H3,(H2,19,21)
InChIKey
QLWGXRPJBRYWKZ-UHFFFAOYSA-N
Compound name
5-methyl-4-(4-methylphenyl)pyridazino[4,3-b]indol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.13748 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14476 169.5
[M+Na]+ 311.12670 181.9
[M-H]- 287.13020 175.1
[M+NH4]+ 306.17130 185.1
[M+K]+ 327.10064 174.4
[M+H-H2O]+ 271.13474 159.8
[M+HCOO]- 333.13568 190.5
[M+CH3COO]- 347.15133 181.5
[M+Na-2H]- 309.11215 175.2
[M]+ 288.13693 171.6
[M]- 288.13803 171.6
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.