CID 18536281

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

Structural Information

Molecular Formula
C18H21N3O3
SMILES
COC1=CC=C(C=C1)CN2CCN(CC2)C3=C(C=CC=N3)C(=O)O
InChI
InChI=1S/C18H21N3O3/c1-24-15-6-4-14(5-7-15)13-20-9-11-21(12-10-20)17-16(18(22)23)3-2-8-19-17/h2-8H,9-13H2,1H3,(H,22,23)
InChIKey
UQDWQMMXZPVSIX-UHFFFAOYSA-N
Compound name
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

327.1583 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.16558 178.6
[M+Na]+ 350.14752 183.6
[M-H]- 326.15102 182.1
[M+NH4]+ 345.19212 186.9
[M+K]+ 366.12146 178.8
[M+H-H2O]+ 310.15556 167.2
[M+HCOO]- 372.15650 192.7
[M+CH3COO]- 386.17215 206.5
[M+Na-2H]- 348.13297 180.3
[M]+ 327.15775 175.7
[M]- 327.15885 175.7
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