CID 507352

N-[(2-isopropoxyphenyl)methyl]-4-vinyl-isoquinoline-6-carboxamide

Structural Information

Molecular Formula
C22H22N2O2
SMILES
CC(C)OC1=CC=CC=C1CNC(=O)C2=CC3=C(C=NC=C3C=C2)C=C
InChI
InChI=1S/C22H22N2O2/c1-4-16-12-23-13-18-10-9-17(11-20(16)18)22(25)24-14-19-7-5-6-8-21(19)26-15(2)3/h4-13,15H,1,14H2,2-3H3,(H,24,25)
InChIKey
REEULDXWHZJNPV-UHFFFAOYSA-N
Compound name
4-ethenyl-N-[(2-propan-2-yloxyphenyl)methyl]isoquinoline-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

346.16812 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17540 184.9
[M+Na]+ 369.15734 191.0
[M-H]- 345.16084 190.7
[M+NH4]+ 364.20194 197.1
[M+K]+ 385.13128 185.5
[M+H-H2O]+ 329.16538 175.0
[M+HCOO]- 391.16632 204.6
[M+CH3COO]- 405.18197 218.2
[M+Na-2H]- 367.14279 187.8
[M]+ 346.16757 186.4
[M]- 346.16867 186.4
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.