CID 9570566

38063-85-3

Structural Information

Molecular Formula
C22H25N3O4
SMILES
C/C(=N\OCC(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3)/C4=CC=CC=C4
InChI
InChI=1S/C22H25N3O4/c1-17(19-5-3-2-4-6-19)23-29-15-22(26)25-11-9-24(10-12-25)14-18-7-8-20-21(13-18)28-16-27-20/h2-8,13H,9-12,14-16H2,1H3/b23-17+
InChIKey
KWDPSAPVOQDPLI-HAVVHWLPSA-N
Compound name
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(E)-1-phenylethylideneamino]oxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1845 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.19178 194.9
[M+Na]+ 418.17372 206.1
[M+NH4]+ 413.21832 200.9
[M+K]+ 434.14766 202.0
[M-H]- 394.17722 201.9
[M+Na-2H]- 416.15917 199.7
[M]+ 395.18395 198.2
[M]- 395.18505 198.2
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.