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

1
Patents

258.1135 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.12078 157.0
[M+Na]+ 281.10272 165.7
[M-H]- 257.10622 158.8
[M+NH4]+ 276.14732 173.9
[M+K]+ 297.07666 161.9
[M+H-H2O]+ 241.11076 146.0
[M+HCOO]- 303.11170 166.5
[M+CH3COO]- 317.12735 203.2
[M+Na-2H]- 279.08817 160.6
[M]+ 258.11295 152.7
[M]- 258.11405 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