CID 40804

Isoquinoline, decahydro-8-(4-chlorobenzamido)-2-methyl-, (e)-

Structural Information

Molecular Formula
C17H23ClN2O
SMILES
CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H23ClN2O/c1-20-10-9-12-3-2-4-16(15(12)11-20)19-17(21)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3,(H,19,21)/t12-,15-,16?/m1/s1
InChIKey
DKGLLPPJPAJWAE-CEPMMTIFSA-N
Compound name
N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1499 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15718 171.7
[M+Na]+ 329.13912 184.1
[M+NH4]+ 324.18372 180.8
[M+K]+ 345.11306 175.7
[M-H]- 305.14262 176.5
[M+Na-2H]- 327.12457 177.3
[M]+ 306.14935 175.0
[M]- 306.15045 175.0
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.