CID 49760302

553631-33-7

Structural Information

Molecular Formula
C17H21ClN2O2
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C#N)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C17H21ClN2O2/c1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13/h4-6,11H,7-10H2,1-3H3
InChIKey
ZQSUUNQAAQFFOC-UHFFFAOYSA-N
Compound name
tert-butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

320.12915 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13643 176.3
[M+Na]+ 343.11837 185.5
[M-H]- 319.12187 180.2
[M+NH4]+ 338.16297 190.6
[M+K]+ 359.09231 179.1
[M+H-H2O]+ 303.12641 163.4
[M+HCOO]- 365.12735 185.3
[M+CH3COO]- 379.14300 213.7
[M+Na-2H]- 341.10382 178.5
[M]+ 320.12860 171.5
[M]- 320.12970 171.5
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

patents stripe