CID 3078422

121064-18-4

Structural Information

Molecular Formula
C20H22N2O
SMILES
CC1(CC2=CC=CC=C2C(=N1)C(CC3=CC=CC=C3)C(=O)N)C
InChI
InChI=1S/C20H22N2O/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)17(19(21)23)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H2,21,23)
InChIKey
TXRJSAMIVNOIIW-UHFFFAOYSA-N
Compound name
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

306.17322 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.180496 175.4
[M+Na]+ 329.162438 181.4
[M-H]- 305.165944 180.6
[M+NH4]+ 324.207043 190.9
[M+K]+ 345.136378 176.3
[M+H-H2O]+ 289.170480 166.4
[M+HCOO]- 351.171421 193.5
[M+CH3COO]- 365.187071 209.7
[M+Na-2H]- 327.147886 179.0
[M]+ 306.17267142 173.2
[M]- 306.17376858 173.2
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.