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]+ 332.116036 176.4
[M+Na]+ 354.097978 182.7
[M-H]- 330.101484 179.8
[M+NH4]+ 349.142583 185.5
[M+K]+ 370.071918 176.0
[M+H-H2O]+ 314.106020 165.6
[M+HCOO]- 376.106961 186.0
[M+CH3COO]- 390.122611 184.8
[M+Na-2H]- 352.083426 178.2
[M]+ 331.10821142 174.0
[M]- 331.10930858 174.0
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.