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

10
Patents

241.0618 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.069076 150.9
[M+Na]+ 264.051018 158.2
[M-H]- 240.054524 151.6
[M+NH4]+ 259.095623 164.1
[M+K]+ 280.024958 153.7
[M+H-H2O]+ 224.059060 142.3
[M+HCOO]- 286.060001 161.7
[M+CH3COO]- 300.075651 186.9
[M+Na-2H]- 262.036466 154.6
[M]+ 241.06125142 148.2
[M]- 241.06234858 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