CID 3062139

Piperazine, 1-(2-nitrophenyl)-4-((3,4,5-trimethoxyphenyl)methyl)-, monohydrochloride

Structural Information

Molecular Formula
C20H25N3O5
SMILES
COC1=CC(=CC(=C1OC)OC)CN2CCN(CC2)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C20H25N3O5/c1-26-18-12-15(13-19(27-2)20(18)28-3)14-21-8-10-22(11-9-21)16-6-4-5-7-17(16)23(24)25/h4-7,12-13H,8-11,14H2,1-3H3
InChIKey
JUUYTIVVUMRNBQ-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

387.1794 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18668 193.3
[M+Na]+ 410.16862 197.2
[M-H]- 386.17212 199.7
[M+NH4]+ 405.21322 200.6
[M+K]+ 426.14256 189.8
[M+H-H2O]+ 370.17666 186.0
[M+HCOO]- 432.17760 211.1
[M+CH3COO]- 446.19325 216.0
[M+Na-2H]- 408.15407 196.1
[M]+ 387.17885 192.9
[M]- 387.17995 192.9
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