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]+ 359.20778 189.5
[M+Na]+ 381.18972 195.3
[M-H]- 357.19322 192.9
[M+NH4]+ 376.23432 196.1
[M+K]+ 397.16366 190.8
[M+H-H2O]+ 341.19776 176.5
[M+HCOO]- 403.19870 204.0
[M+CH3COO]- 417.21435 215.5
[M+Na-2H]- 379.17517 191.3
[M]+ 358.19995 190.8
[M]- 358.20105 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.