CID 217717

Trans-n-(4-chloro-2-methylphenyl)octahydro-1h-pyrindine-1-propanamide monohydrochloride

Structural Information

Molecular Formula
C18H25ClN2O
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)CCN2CCC[C@@H]3[C@@H]2CCC3
InChI
InChI=1S/C18H25ClN2O/c1-13-12-15(19)7-8-16(13)20-18(22)9-11-21-10-3-5-14-4-2-6-17(14)21/h7-8,12,14,17H,2-6,9-11H2,1H3,(H,20,22)/t14-,17+/m1/s1
InChIKey
NOPUKRLUFKYKIQ-PBHICJAKSA-N
Compound name
3-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-(4-chloro-2-methylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.16553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.172806 179.1
[M+Na]+ 343.154748 183.9
[M-H]- 319.158254 183.8
[M+NH4]+ 338.199353 195.3
[M+K]+ 359.128688 177.7
[M+H-H2O]+ 303.162790 171.3
[M+HCOO]- 365.163731 191.3
[M+CH3COO]- 379.179381 208.9
[M+Na-2H]- 341.140196 177.8
[M]+ 320.16498142 176.5
[M]- 320.16607858 176.5
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.