CID 6482376

Schembl5953734

Structural Information

Molecular Formula
C20H16NO3
SMILES
C[N+]1=C2C(=C3C=CC=C(C3=C1)OC)C=CC4=CC5=C(C=C42)OCO5
InChI
InChI=1S/C20H16NO3/c1-21-10-16-13(4-3-5-17(16)22-2)14-7-6-12-8-18-19(24-11-23-18)9-15(12)20(14)21/h3-10H,11H2,1-2H3/q+1
InChIKey
VJXWDSRVVLSJJO-UHFFFAOYSA-N
Compound name
1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

318.113 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12028 174.0
[M+Na]+ 341.10222 185.6
[M-H]- 317.10572 182.4
[M+NH4]+ 336.14682 190.2
[M+K]+ 357.07616 176.9
[M+H-H2O]+ 301.11026 168.1
[M+HCOO]- 363.11120 191.1
[M+CH3COO]- 377.12685 186.2
[M+Na-2H]- 339.08767 184.2
[M]+ 318.11245 179.6
[M]- 318.11355 179.6
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

patents stripe