CID 51591

72469-09-1

Structural Information

Molecular Formula
C17H23ClN2O
SMILES
CN1CC[C@@H]2[C@@H](C1)CCCC2NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H23ClN2O/c1-20-10-9-15-13(11-20)3-2-4-16(15)19-17(21)12-5-7-14(18)8-6-12/h5-8,13,15-16H,2-4,9-11H2,1H3,(H,19,21)/t13-,15-,16?/m1/s1
InChIKey
PRJGCDIWQLEJOU-CWSLVUQWSA-N
Compound name
N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1499 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15718 172.7
[M+Na]+ 329.13912 176.9
[M-H]- 305.14262 177.0
[M+NH4]+ 324.18372 187.5
[M+K]+ 345.11306 171.2
[M+H-H2O]+ 289.14716 164.5
[M+HCOO]- 351.14810 183.1
[M+CH3COO]- 365.16375 181.6
[M+Na-2H]- 327.12457 173.8
[M]+ 306.14935 167.6
[M]- 306.15045 167.6
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.