CID 388317

Nsc683048

Structural Information

Molecular Formula
C18H16NO2
SMILES
CC1=C2C=C[N+](=CC2=C(C3=C1OC4=CC=CC=C4O3)C)C
InChI
InChI=1S/C18H16NO2/c1-11-13-8-9-19(3)10-14(13)12(2)18-17(11)20-15-6-4-5-7-16(15)21-18/h4-10H,1-3H3/q+1
InChIKey
VSXSSDUPKHVPBW-UHFFFAOYSA-N
Compound name
2,5,12-trimethyl-[1,4]benzodioxino[3,2-g]isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1181 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12538 165.9
[M+Na]+ 301.10732 176.7
[M-H]- 277.11082 173.0
[M+NH4]+ 296.15192 181.2
[M+K]+ 317.08126 168.4
[M+H-H2O]+ 261.11536 159.6
[M+HCOO]- 323.11630 181.8
[M+CH3COO]- 337.13195 198.2
[M+Na-2H]- 299.09277 176.8
[M]+ 278.11755 168.7
[M]- 278.11865 168.7
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.