CID 6293610

Nsc632543

Structural Information

Molecular Formula
C18H19N3O4
SMILES
C1CN(CCN1CC2=CC=CC=C2)C(=O)/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O4/c22-17(8-6-16-7-9-18(25-16)21(23)24)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2/b8-6+
InChIKey
CWBNIOHVJJEHPG-SOFGYWHQSA-N
Compound name
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.13754 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14482 181.0
[M+Na]+ 364.12676 184.0
[M-H]- 340.13026 187.9
[M+NH4]+ 359.17136 190.1
[M+K]+ 380.10070 176.7
[M+H-H2O]+ 324.13480 175.2
[M+HCOO]- 386.13574 198.9
[M+CH3COO]- 400.15139 202.0
[M+Na-2H]- 362.11221 183.6
[M]+ 341.13699 176.7
[M]- 341.13809 176.7
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.