CID 3057812

Brn 5163081

Structural Information

Molecular Formula
C25H23N3O3
SMILES
C1CN(CCN1CC2=C(C3=C(O2)C=CC(=C3)[N+](=O)[O-])C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H23N3O3/c29-28(30)21-11-12-23-22(17-21)25(19-7-3-1-4-8-19)24(31-23)18-26-13-15-27(16-14-26)20-9-5-2-6-10-20/h1-12,17H,13-16,18H2
InChIKey
QZYUPLQZSQBSCL-UHFFFAOYSA-N
Compound name
1-[(5-nitro-3-phenyl-1-benzofuran-2-yl)methyl]-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.17395 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.181226 199.5
[M+Na]+ 436.163168 203.5
[M-H]- 412.166674 210.3
[M+NH4]+ 431.207773 206.1
[M+K]+ 452.137108 193.8
[M+H-H2O]+ 396.171210 191.2
[M+HCOO]- 458.172151 217.0
[M+CH3COO]- 472.187801 219.3
[M+Na-2H]- 434.148616 203.3
[M]+ 413.17340142 196.2
[M]- 413.17449858 196.2
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.