CID 16227474

1-(5-cyanopyridin-2-yl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H13N3O2
SMILES
C1CN(CCC1C(=O)O)C2=NC=C(C=C2)C#N
InChI
InChI=1S/C12H13N3O2/c13-7-9-1-2-11(14-8-9)15-5-3-10(4-6-15)12(16)17/h1-2,8,10H,3-6H2,(H,16,17)
InChIKey
DKTWMVJYYKLZRD-UHFFFAOYSA-N
Compound name
1-(5-cyano-2-pyridinyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

231.10077 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.108046 150.6
[M+Na]+ 254.089988 158.3
[M-H]- 230.093494 151.5
[M+NH4]+ 249.134593 162.9
[M+K]+ 270.063928 153.9
[M+H-H2O]+ 214.098030 135.6
[M+HCOO]- 276.098971 163.6
[M+CH3COO]- 290.114621 199.1
[M+Na-2H]- 252.075436 153.5
[M]+ 231.10022142 141.2
[M]- 231.10131858 141.2
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