CID 11184403

2-benzyl-5-methyl-1,2,3,4,6,7,8,8a-octahydroisoquinolin-6-one

Structural Information

Molecular Formula
C17H21NO
SMILES
CC1=C2CCN(CC2CCC1=O)CC3=CC=CC=C3
InChI
InChI=1S/C17H21NO/c1-13-16-9-10-18(11-14-5-3-2-4-6-14)12-15(16)7-8-17(13)19/h2-6,15H,7-12H2,1H3
InChIKey
RSYVNHWRVIQHLV-UHFFFAOYSA-N
Compound name
2-benzyl-5-methyl-1,3,4,7,8,8a-hexahydroisoquinolin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.16231 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.16959 160.6
[M+Na]+ 278.15153 166.2
[M-H]- 254.15503 165.7
[M+NH4]+ 273.19613 177.0
[M+K]+ 294.12547 161.4
[M+H-H2O]+ 238.15957 151.9
[M+HCOO]- 300.16051 177.0
[M+CH3COO]- 314.17616 171.2
[M+Na-2H]- 276.13698 163.9
[M]+ 255.16176 156.0
[M]- 255.16286 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.