CID 45267586

Chembl562843

Structural Information

Molecular Formula
C18H15N3O3
SMILES
COC1=CC=CC2=C(C=CN=C21)N/N=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H15N3O3/c1-22-16-4-2-3-13-14(7-8-19-18(13)16)21-20-10-12-5-6-15-17(9-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,21)/b20-10+
InChIKey
IFWLGVFVSATFHM-KEBDBYFISA-N
Compound name
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-8-methoxyquinolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.11133 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11861 171.4
[M+Na]+ 344.10055 179.7
[M-H]- 320.10405 181.3
[M+NH4]+ 339.14515 185.3
[M+K]+ 360.07449 177.6
[M+H-H2O]+ 304.10859 162.2
[M+HCOO]- 366.10953 194.3
[M+CH3COO]- 380.12518 183.4
[M+Na-2H]- 342.08600 180.0
[M]+ 321.11078 175.5
[M]- 321.11188 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.