CID 40987

54087-44-4

Structural Information

Molecular Formula
C18H19N3O2
SMILES
CNCC(=O)NC1=CC=C(C=C1)C2C3=CC=CC=C3CC(=O)N2
InChI
InChI=1S/C18H19N3O2/c1-19-11-17(23)20-14-8-6-12(7-9-14)18-15-5-3-2-4-13(15)10-16(22)21-18/h2-9,18-19H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKey
MWAVQYYNMDPWIO-UHFFFAOYSA-N
Compound name
2-(methylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.14774 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.155016 171.1
[M+Na]+ 332.136958 176.1
[M-H]- 308.140464 175.4
[M+NH4]+ 327.181563 183.9
[M+K]+ 348.110898 170.5
[M+H-H2O]+ 292.145000 162.1
[M+HCOO]- 354.145941 190.0
[M+CH3COO]- 368.161591 209.1
[M+Na-2H]- 330.122406 175.7
[M]+ 309.14719142 166.7
[M]- 309.14828858 166.7
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.