CID 792514

Oprea1_283958

Structural Information

Molecular Formula
C16H19N3O4
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)CC3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H19N3O4/c1-22-14-4-2-13(3-5-14)18-10-8-17(9-11-18)12-15-6-7-16(23-15)19(20)21/h2-7H,8-12H2,1H3
InChIKey
YRZASWCXNFLFGT-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

317.13754 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.14482 173.2
[M+Na]+ 340.12676 177.5
[M-H]- 316.13026 180.6
[M+NH4]+ 335.17136 183.7
[M+K]+ 356.10070 171.4
[M+H-H2O]+ 300.13480 167.7
[M+HCOO]- 362.13574 192.4
[M+CH3COO]- 376.15139 199.5
[M+Na-2H]- 338.11221 177.4
[M]+ 317.13699 170.8
[M]- 317.13809 170.8
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.