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

literature stripe

Patent stripe

patents stripe