CID 1377281

1-(2,3-dimethylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine

Structural Information

Molecular Formula
C17H21N3O3
SMILES
CC1=C(C(=CC=C1)N2CCN(CC2)CC3=CC=C(O3)[N+](=O)[O-])C
InChI
InChI=1S/C17H21N3O3/c1-13-4-3-5-16(14(13)2)19-10-8-18(9-11-19)12-15-6-7-17(23-15)20(21)22/h3-7H,8-12H2,1-2H3
InChIKey
DPUIKMAJAAPJQS-UHFFFAOYSA-N
Compound name
1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

4
Patents

315.1583 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.16558 175.5
[M+Na]+ 338.14752 180.7
[M-H]- 314.15102 183.1
[M+NH4]+ 333.19212 186.6
[M+K]+ 354.12146 173.6
[M+H-H2O]+ 298.15556 170.3
[M+HCOO]- 360.15650 194.2
[M+CH3COO]- 374.17215 201.5
[M+Na-2H]- 336.13297 178.3
[M]+ 315.15775 172.6
[M]- 315.15885 172.6
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