CID 5111491

882748-71-2

Structural Information

Molecular Formula
C22H25NO3
SMILES
C1CCC(CC1)C2=CC=C(C=C2)NCCC(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C22H25NO3/c24-20(18-8-11-21-22(14-18)26-15-25-21)12-13-23-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-11,14,16,23H,1-5,12-13,15H2
InChIKey
BLQVQMILAVHJIM-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.18344 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.190716 184.1
[M+Na]+ 374.172658 186.6
[M-H]- 350.176164 194.2
[M+NH4]+ 369.217263 195.7
[M+K]+ 390.146598 184.1
[M+H-H2O]+ 334.180700 175.3
[M+HCOO]- 396.181641 200.7
[M+CH3COO]- 410.197291 193.2
[M+Na-2H]- 372.158106 185.6
[M]+ 351.18289142 181.2
[M]- 351.18398858 181.2
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.