CID 45789847

1-(2-chloropyrimidin-4-yl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C10H12ClN3O2
SMILES
C1CN(CCC1C(=O)O)C2=NC(=NC=C2)Cl
InChI
InChI=1S/C10H12ClN3O2/c11-10-12-4-1-8(13-10)14-5-2-7(3-6-14)9(15)16/h1,4,7H,2-3,5-6H2,(H,15,16)
InChIKey
FHKSKATXLAGIAS-UHFFFAOYSA-N
Compound name
1-(2-chloropyrimidin-4-yl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

241.0618 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.06908 150.9
[M+Na]+ 264.05102 158.2
[M-H]- 240.05452 151.6
[M+NH4]+ 259.09562 164.1
[M+K]+ 280.02496 153.7
[M+H-H2O]+ 224.05906 142.3
[M+HCOO]- 286.06000 161.7
[M+CH3COO]- 300.07565 186.9
[M+Na-2H]- 262.03647 154.6
[M]+ 241.06125 148.2
[M]- 241.06235 148.2
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