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 176.4
[M+Na]+ 354.09798 182.7
[M-H]- 330.10148 179.8
[M+NH4]+ 349.14258 185.5
[M+K]+ 370.07192 176.0
[M+H-H2O]+ 314.10602 165.6
[M+HCOO]- 376.10696 186.0
[M+CH3COO]- 390.12261 184.8
[M+Na-2H]- 352.08343 178.2
[M]+ 331.10821 174.0
[M]- 331.10931 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.