CID 478519

7,8-dihydro-isoquinoline-6-carboxylic acid phenethyl-amide

Structural Information

Molecular Formula
C18H18N2O
SMILES
C1CC2=C(C=CN=C2)C=C1C(=O)NCCC3=CC=CC=C3
InChI
InChI=1S/C18H18N2O/c21-18(20-11-8-14-4-2-1-3-5-14)16-6-7-17-13-19-10-9-15(17)12-16/h1-5,9-10,12-13H,6-8,11H2,(H,20,21)
InChIKey
CCPCYLRZXGDGBR-UHFFFAOYSA-N
Compound name
N-(2-phenylethyl)-7,8-dihydroisoquinoline-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

278.1419 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14918 164.6
[M+Na]+ 301.13112 169.8
[M-H]- 277.13462 169.8
[M+NH4]+ 296.17572 179.2
[M+K]+ 317.10506 164.5
[M+H-H2O]+ 261.13916 155.1
[M+HCOO]- 323.14010 185.0
[M+CH3COO]- 337.15575 175.0
[M+Na-2H]- 299.11657 171.3
[M]+ 278.14135 162.4
[M]- 278.14245 162.4
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