CID 487627

6,7-dibenzyloxy-1,2-dimethyl-isoquinolin-2-ium

Structural Information

Molecular Formula
C25H24NO2
SMILES
CC1=[N+](C=CC2=CC(=C(C=C12)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C
InChI
InChI=1S/C25H24NO2/c1-19-23-16-25(28-18-21-11-7-4-8-12-21)24(15-22(23)13-14-26(19)2)27-17-20-9-5-3-6-10-20/h3-16H,17-18H2,1-2H3/q+1
InChIKey
OHMMFFNWYDZJDU-UHFFFAOYSA-N
Compound name
1,2-dimethyl-6,7-bis(phenylmethoxy)isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.1807 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18798 198.1
[M+Na]+ 393.16992 205.1
[M-H]- 369.17342 207.1
[M+NH4]+ 388.21452 208.9
[M+K]+ 409.14386 193.1
[M+H-H2O]+ 353.17796 188.8
[M+HCOO]- 415.17890 217.7
[M+CH3COO]- 429.19455 213.3
[M+Na-2H]- 391.15537 204.1
[M]+ 370.18015 199.9
[M]- 370.18125 199.9
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.