CID 353825

Graveoline

Structural Information

Molecular Formula
C17H13NO3
SMILES
CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3
InChIKey
COBBNRKBTCBWQP-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

189
Patents

279.08954 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09682 160.9
[M+Na]+ 302.07876 172.1
[M-H]- 278.08226 170.3
[M+NH4]+ 297.12336 177.0
[M+K]+ 318.05270 169.4
[M+H-H2O]+ 262.08680 153.3
[M+HCOO]- 324.08774 180.7
[M+CH3COO]- 338.10339 174.3
[M+Na-2H]- 300.06421 167.6
[M]+ 279.08899 164.7
[M]- 279.09009 164.7
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