CID 45423396

2-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C17H18ClN3O2
SMILES
C1CN(CCN1CC2=CC(=CC=C2)Cl)C3=C(C=CC=N3)C(=O)O
InChI
InChI=1S/C17H18ClN3O2/c18-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16-15(17(22)23)5-2-6-19-16/h1-6,11H,7-10,12H2,(H,22,23)
InChIKey
LUWYSIYXLZHYHW-UHFFFAOYSA-N
Compound name
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.10876 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11604 177.0
[M+Na]+ 354.09798 192.0
[M+NH4]+ 349.14258 184.0
[M+K]+ 370.07192 184.2
[M-H]- 330.10148 181.0
[M+Na-2H]- 352.08343 185.4
[M]+ 331.10821 180.5
[M]- 331.10931 180.5
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

No patent data available for this compound.