CID 6482373

N-ethyl ethylisodecarinium

Structural Information

Molecular Formula
C22H20NO4
SMILES
CCOC1=C(C2=C[N+](=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)C)OC
InChI
InChI=1S/C22H20NO4/c1-4-25-18-8-7-14-15-6-5-13-9-19-20(27-12-26-19)10-16(13)21(15)23(2)11-17(14)22(18)24-3/h5-11H,4,12H2,1-3H3/q+1
InChIKey
JKRMVYLUWFUTCM-UHFFFAOYSA-N
Compound name
2-ethoxy-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

0
Patents

362.13922 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14650 187.9
[M+Na]+ 385.12844 199.1
[M-H]- 361.13194 196.3
[M+NH4]+ 380.17304 202.3
[M+K]+ 401.10238 190.7
[M+H-H2O]+ 345.13648 181.5
[M+HCOO]- 407.13742 204.2
[M+CH3COO]- 421.15307 199.2
[M+Na-2H]- 383.11389 196.4
[M]+ 362.13867 195.8
[M]- 362.13977 195.8
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

No patent data available for this compound.