CID 791226

1-[(5-nitro-2-furyl)methyl]-4-phenylpiperazine

Structural Information

Molecular Formula
C15H17N3O3
SMILES
C1CN(CCN1CC2=CC=C(O2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C15H17N3O3/c19-18(20)15-7-6-14(21-15)12-16-8-10-17(11-9-16)13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKey
RMOBFPPQLYXBGZ-UHFFFAOYSA-N
Compound name
1-[(5-nitrofuran-2-yl)methyl]-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

4
Patents

287.12698 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.134256 165.3
[M+Na]+ 310.116198 169.4
[M-H]- 286.119704 172.5
[M+NH4]+ 305.160803 176.9
[M+K]+ 326.090138 162.9
[M+H-H2O]+ 270.124240 159.9
[M+HCOO]- 332.125181 184.7
[M+CH3COO]- 346.140831 193.3
[M+Na-2H]- 308.101646 170.4
[M]+ 287.12643142 160.9
[M]- 287.12752858 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe