CID 6447504

Brn 4565754

Structural Information

Molecular Formula
C20H21N3O3
SMILES
C/C(=C\C1=CC=C(C=C1)[N+](=O)[O-])/C(=O)N2CCN(CC2)C3=CC=CC=C3
InChI
InChI=1S/C20H21N3O3/c1-16(15-17-7-9-19(10-8-17)23(25)26)20(24)22-13-11-21(12-14-22)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/b16-15+
InChIKey
ZAHPBGDNCLKCCI-FOCLMDBBSA-N
Compound name
(E)-2-methyl-3-(4-nitrophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1583 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16558 183.7
[M+Na]+ 374.14752 185.6
[M-H]- 350.15102 189.3
[M+NH4]+ 369.19212 191.7
[M+K]+ 390.12146 176.7
[M+H-H2O]+ 334.15556 177.0
[M+HCOO]- 396.15650 199.8
[M+CH3COO]- 410.17215 206.6
[M+Na-2H]- 372.13297 186.0
[M]+ 351.15775 176.8
[M]- 351.15885 176.8
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.