CID 46864058

846023-54-9

Structural Information

Molecular Formula
C15H23N3O4
SMILES
CN1CCN(CC1)CCCOC2=C(C=CC(=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C15H23N3O4/c1-16-7-9-17(10-8-16)6-3-11-22-15-12-13(18(19)20)4-5-14(15)21-2/h4-5,12H,3,6-11H2,1-2H3
InChIKey
GIODEEXALCHTQP-UHFFFAOYSA-N
Compound name
1-[3-(2-methoxy-5-nitrophenoxy)propyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

309.16885 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.176126 173.3
[M+Na]+ 332.158068 177.2
[M-H]- 308.161574 176.4
[M+NH4]+ 327.202673 184.2
[M+K]+ 348.132008 170.8
[M+H-H2O]+ 292.166110 168.0
[M+HCOO]- 354.167051 191.7
[M+CH3COO]- 368.182701 200.5
[M+Na-2H]- 330.143516 177.4
[M]+ 309.16830142 172.0
[M]- 309.16939858 172.0
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