CID 45271865

Chembl550119

Structural Information

Molecular Formula
C22H17N3O2
SMILES
CC1=CC(=C2C=C3C(=CC2=N1)OCO3)N/N=C/C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C22H17N3O2/c1-14-8-20(18-10-21-22(27-13-26-21)11-19(18)24-14)25-23-12-15-6-7-16-4-2-3-5-17(16)9-15/h2-12H,13H2,1H3,(H,24,25)/b23-12+
InChIKey
MRWQCJWBQNYXBX-FSJBWODESA-N
Compound name
6-methyl-N-[(E)-naphthalen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.13208 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.13936 181.7
[M+Na]+ 378.12130 191.6
[M-H]- 354.12480 192.8
[M+NH4]+ 373.16590 195.3
[M+K]+ 394.09524 187.4
[M+H-H2O]+ 338.12934 171.8
[M+HCOO]- 400.13028 203.9
[M+CH3COO]- 414.14593 193.5
[M+Na-2H]- 376.10675 190.7
[M]+ 355.13153 186.1
[M]- 355.13263 186.1
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.