CID 71441

Rodocaine

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/c1-13-5-2-8-15(19)18(13)20-17(22)10-12-21-11-4-7-14-6-3-9-16(14)21/h2,5,8,14,16H,3-4,6-7,9-12H2,1H3,(H,20,22)/t14-,16+/m1/s1
InChIKey
ICLIXBRUSBYXEV-ZBFHGGJFSA-N
Compound name
3-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-(2-chloro-6-methylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

751
Patents

320.16553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.17281 179.1
[M+Na]+ 343.15475 183.9
[M-H]- 319.15825 183.8
[M+NH4]+ 338.19935 195.3
[M+K]+ 359.12869 177.7
[M+H-H2O]+ 303.16279 171.3
[M+HCOO]- 365.16373 191.3
[M+CH3COO]- 379.17938 208.9
[M+Na-2H]- 341.14020 177.8
[M]+ 320.16498 176.5
[M]- 320.16608 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

literature stripe

Patent stripe

patents stripe