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

6
Patents

387.1794 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.186676 193.3
[M+Na]+ 410.168618 197.2
[M-H]- 386.172124 199.7
[M+NH4]+ 405.213223 200.6
[M+K]+ 426.142558 189.8
[M+H-H2O]+ 370.176660 186.0
[M+HCOO]- 432.177601 211.1
[M+CH3COO]- 446.193251 216.0
[M+Na-2H]- 408.154066 196.1
[M]+ 387.17885142 192.9
[M]- 387.17994858 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