CID 42414

Isoquinoline, 1-benzyl-6,7-dimethoxy-, methanesulfonate

Structural Information

Molecular Formula
C18H17NO2
SMILES
COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=CC=C3)OC
InChI
InChI=1S/C18H17NO2/c1-20-17-11-14-8-9-19-16(15(14)12-18(17)21-2)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKey
FDEYTMQYESXADG-UHFFFAOYSA-N
Compound name
1-benzyl-6,7-dimethoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

279.12592 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.133196 165.0
[M+Na]+ 302.115138 173.8
[M-H]- 278.118644 171.4
[M+NH4]+ 297.159743 180.6
[M+K]+ 318.089078 169.2
[M+H-H2O]+ 262.123180 155.7
[M+HCOO]- 324.124121 186.7
[M+CH3COO]- 338.139771 177.0
[M+Na-2H]- 300.100586 171.8
[M]+ 279.12537142 168.4
[M]- 279.12646858 168.4
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