CID 207472

30075-13-9

Structural Information

Molecular Formula
C20H31NO2
SMILES
CCCOC1=C(C=C(C=C1)C(=O)CCN2CCCCCC2)CC
InChI
InChI=1S/C20H31NO2/c1-3-15-23-20-10-9-18(16-17(20)4-2)19(22)11-14-21-12-7-5-6-8-13-21/h9-10,16H,3-8,11-15H2,1-2H3
InChIKey
ROBQWNPIAXHYCL-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-1-(3-ethyl-4-propoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.23547 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.24275 175.9
[M+Na]+ 340.22469 177.1
[M-H]- 316.22819 180.4
[M+NH4]+ 335.26929 187.8
[M+K]+ 356.19863 178.2
[M+H-H2O]+ 300.23273 167.6
[M+HCOO]- 362.23367 191.8
[M+CH3COO]- 376.24932 210.0
[M+Na-2H]- 338.21014 175.2
[M]+ 317.23492 172.5
[M]- 317.23602 172.5
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.