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]+ 352.19072 184.1
[M+Na]+ 374.17266 186.6
[M-H]- 350.17616 194.2
[M+NH4]+ 369.21726 195.7
[M+K]+ 390.14660 184.1
[M+H-H2O]+ 334.18070 175.3
[M+HCOO]- 396.18164 200.7
[M+CH3COO]- 410.19729 193.2
[M+Na-2H]- 372.15811 185.6
[M]+ 351.18289 181.2
[M]- 351.18399 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.