CID 129517

Ms-857

Structural Information

Molecular Formula
C17H18N2O2
SMILES
CC1=C2CC(CCC2=C(C(=O)N1)C(=O)C)C3=CC=NC=C3
InChI
InChI=1S/C17H18N2O2/c1-10-15-9-13(12-5-7-18-8-6-12)3-4-14(15)16(11(2)20)17(21)19-10/h5-8,13H,3-4,9H2,1-2H3,(H,19,21)
InChIKey
NVTWQACIVZHUPA-UHFFFAOYSA-N
Compound name
4-acetyl-1-methyl-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

19
Patents

282.13684 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14412 166.1
[M+Na]+ 305.12606 180.9
[M+NH4]+ 300.17066 173.6
[M+K]+ 321.10000 173.5
[M-H]- 281.12956 169.3
[M+Na-2H]- 303.11151 172.8
[M]+ 282.13629 169.1
[M]- 282.13739 169.1
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