CID 214220

27922-15-2

Structural Information

Molecular Formula
C18H27NO2
SMILES
CCOC1=CC=C(C=C1)C(=O)C(C)CN2CCCCCC2
InChI
InChI=1S/C18H27NO2/c1-3-21-17-10-8-16(9-11-17)18(20)15(2)14-19-12-6-4-5-7-13-19/h8-11,15H,3-7,12-14H2,1-2H3
InChIKey
ITMNKUBDIFHVGG-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-1-(4-ethoxyphenyl)-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.2042 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.21148 166.9
[M+Na]+ 312.19342 167.9
[M-H]- 288.19692 171.6
[M+NH4]+ 307.23802 179.5
[M+K]+ 328.16736 169.8
[M+H-H2O]+ 272.20146 159.0
[M+HCOO]- 334.20240 182.5
[M+CH3COO]- 348.21805 204.1
[M+Na-2H]- 310.17887 166.8
[M]+ 289.20365 162.0
[M]- 289.20475 162.0
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.