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

11
Patents

327.1583 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.165576 178.6
[M+Na]+ 350.147518 183.6
[M-H]- 326.151024 182.1
[M+NH4]+ 345.192123 186.9
[M+K]+ 366.121458 178.8
[M+H-H2O]+ 310.155560 167.2
[M+HCOO]- 372.156501 192.7
[M+CH3COO]- 386.172151 206.5
[M+Na-2H]- 348.132966 180.3
[M]+ 327.15775142 175.7
[M]- 327.15884858 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