CID 3788798

1-(2-pyrimidinyl)-4-(2-(3,4,5-trimethoxyphenyl)ethyl)piperazin-4-ium chloride

Structural Information

Molecular Formula
C19H26N4O3
SMILES
COC1=CC(=CC(=C1OC)OC)CCN2CCN(CC2)C3=NC=CC=N3
InChI
InChI=1S/C19H26N4O3/c1-24-16-13-15(14-17(25-2)18(16)26-3)5-8-22-9-11-23(12-10-22)19-20-6-4-7-21-19/h4,6-7,13-14H,5,8-12H2,1-3H3
InChIKey
NAZFATJOQYKBEH-UHFFFAOYSA-N
Compound name
2-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.2005 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.207776 189.5
[M+Na]+ 381.189718 195.3
[M-H]- 357.193224 192.9
[M+NH4]+ 376.234323 196.1
[M+K]+ 397.163658 190.8
[M+H-H2O]+ 341.197760 176.5
[M+HCOO]- 403.198701 204.0
[M+CH3COO]- 417.214351 215.5
[M+Na-2H]- 379.175166 191.3
[M]+ 358.19995142 190.8
[M]- 358.20104858 190.8
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.