CID 498992

Nsc645305

Structural Information

Molecular Formula
C21H20NO3
SMILES
C[N+]1=C2C(=C3C=C(C=CC3=C1)OC)C=CC4=CC(=C(C=C42)OC)OC
InChI
InChI=1S/C21H20NO3/c1-22-12-14-5-7-15(23-2)10-17(14)16-8-6-13-9-19(24-3)20(25-4)11-18(13)21(16)22/h5-12H,1-4H3/q+1
InChIKey
ZHBJDQOYJOFWMX-UHFFFAOYSA-N
Compound name
2,3,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.14432 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15160 183.2
[M+Na]+ 357.13354 194.5
[M-H]- 333.13704 189.4
[M+NH4]+ 352.17814 198.9
[M+K]+ 373.10748 184.1
[M+H-H2O]+ 317.14158 176.0
[M+HCOO]- 379.14252 202.5
[M+CH3COO]- 393.15817 209.3
[M+Na-2H]- 355.11899 192.6
[M]+ 334.14377 190.1
[M]- 334.14487 190.1
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.