CID 11044132

Graveolinine

Structural Information

Molecular Formula
C17H13NO3
SMILES
COC1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3
InChIKey
QGCORDIPOBZNKC-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

6
Patents

279.08954 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.096816 160.8
[M+Na]+ 302.078758 170.7
[M-H]- 278.082264 169.8
[M+NH4]+ 297.123363 176.6
[M+K]+ 318.052698 168.6
[M+H-H2O]+ 262.086800 152.8
[M+HCOO]- 324.087741 180.4
[M+CH3COO]- 338.103391 173.8
[M+Na-2H]- 300.064206 168.2
[M]+ 279.08899142 164.8
[M]- 279.09008858 164.8
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

patents stripe