CID 791327

Piperazine, 1-(2-pyridinyl)-4-((3,4,5-trimethoxyphenyl)methyl)-, ethanedioate (1:2)

Structural Information

Molecular Formula
C19H25N3O3
SMILES
COC1=CC(=CC(=C1OC)OC)CN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C19H25N3O3/c1-23-16-12-15(13-17(24-2)19(16)25-3)14-21-8-10-22(11-9-21)18-6-4-5-7-20-18/h4-7,12-13H,8-11,14H2,1-3H3
InChIKey
KAPPUBGOPPIDKV-UHFFFAOYSA-N
Compound name
1-pyridin-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

343.1896 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.19688 184.7
[M+Na]+ 366.17882 190.6
[M-H]- 342.18232 189.6
[M+NH4]+ 361.22342 193.4
[M+K]+ 382.15276 186.4
[M+H-H2O]+ 326.18686 172.5
[M+HCOO]- 388.18780 200.6
[M+CH3COO]- 402.20345 212.8
[M+Na-2H]- 364.16427 186.5
[M]+ 343.18905 185.6
[M]- 343.19015 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe