CID 100006

40119-27-5

Structural Information

Molecular Formula
C18H20N2O
SMILES
CC(C)C1C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C18H20N2O/c1-11(2)16-14-5-3-4-6-15(14)17(20-18(16)21)12-7-9-13(19)10-8-12/h3-11,16-17H,19H2,1-2H3,(H,20,21)
InChIKey
VAVWHOYMACWEOI-UHFFFAOYSA-N
Compound name
1-(4-aminophenyl)-4-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

280.15756 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16484 167.5
[M+Na]+ 303.14678 181.2
[M+NH4]+ 298.19138 175.9
[M+K]+ 319.12072 173.5
[M-H]- 279.15028 172.4
[M+Na-2H]- 301.13223 174.2
[M]+ 280.15701 170.8
[M]- 280.15811 170.8
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