CID 3038724

1-propanone, 1-(3-ethyl-4-(2-(hexyloxy)ethoxy)phenyl)-3-(hexahydro-1h-azepin-1-yl)-, hydrochloride

Structural Information

Molecular Formula
C25H41NO3
SMILES
CCCCCCOCCOC1=C(C=C(C=C1)C(=O)CCN2CCCCCC2)CC
InChI
InChI=1S/C25H41NO3/c1-3-5-6-11-18-28-19-20-29-25-13-12-23(21-22(25)4-2)24(27)14-17-26-15-9-7-8-10-16-26/h12-13,21H,3-11,14-20H2,1-2H3
InChIKey
OBHJFCCYAHNPMF-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-1-[3-ethyl-4-(2-hexoxyethoxy)phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.30865 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.31593 200.2
[M+Na]+ 426.29787 199.2
[M+NH4]+ 421.34247 203.7
[M+K]+ 442.27181 208.6
[M-H]- 402.30137 199.9
[M+Na-2H]- 424.28332 190.7
[M]+ 403.30810 214.6
[M]- 403.30920 225.8
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.