CID 130559197

Tert-butyl 3-(chloromethyl)-3-cyanopiperidine-1-carboxylate

Structural Information

Molecular Formula
C12H19ClN2O2
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)(CCl)C#N
InChI
InChI=1S/C12H19ClN2O2/c1-11(2,3)17-10(16)15-6-4-5-12(7-13,8-14)9-15/h4-7,9H2,1-3H3
InChIKey
YBKKWYCVKOLVBZ-UHFFFAOYSA-N
Compound name
tert-butyl 3-(chloromethyl)-3-cyanopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

258.1135 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.120776 157.0
[M+Na]+ 281.102718 165.7
[M-H]- 257.106224 158.8
[M+NH4]+ 276.147323 173.9
[M+K]+ 297.076658 161.9
[M+H-H2O]+ 241.110760 146.0
[M+HCOO]- 303.111701 166.5
[M+CH3COO]- 317.127351 203.2
[M+Na-2H]- 279.088166 160.6
[M]+ 258.11295142 152.7
[M]- 258.11404858 152.7
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