CID 121101

Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-nitrophenyl)-

Structural Information

Molecular Formula
C20H25N3O4
SMILES
COC1=C(C=C(C=C1)CCN2CCN(CC2)C3=CC=CC=C3[N+](=O)[O-])OC
InChI
InChI=1S/C20H25N3O4/c1-26-19-8-7-16(15-20(19)27-2)9-10-21-11-13-22(14-12-21)17-5-3-4-6-18(17)23(24)25/h3-8,15H,9-14H2,1-2H3
InChIKey
AFOWQUDKVGJYGP-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-nitrophenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1845 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.19178 190.2
[M+Na]+ 394.17372 193.5
[M-H]- 370.17722 196.2
[M+NH4]+ 389.21832 198.0
[M+K]+ 410.14766 185.4
[M+H-H2O]+ 354.18176 182.9
[M+HCOO]- 416.18270 207.9
[M+CH3COO]- 430.19835 212.7
[M+Na-2H]- 392.15917 193.4
[M]+ 371.18395 188.1
[M]- 371.18505 188.1
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.