CID 10710332

Chembl542786

Structural Information

Molecular Formula
C20H27NO2
SMILES
CCCNCCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2
InChI
InChI=1S/C20H27NO2/c1-3-13-21-14-11-18-9-10-19(22-2)20(16-18)23-15-12-17-7-5-4-6-8-17/h4-10,16,21H,3,11-15H2,1-2H3
InChIKey
AEQMNSOSQSZZIB-UHFFFAOYSA-N
Compound name
N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

313.2042 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.211476 177.5
[M+Na]+ 336.193418 182.3
[M-H]- 312.196924 183.3
[M+NH4]+ 331.238023 191.8
[M+K]+ 352.167358 178.1
[M+H-H2O]+ 296.201460 168.5
[M+HCOO]- 358.202401 201.3
[M+CH3COO]- 372.218051 211.2
[M+Na-2H]- 334.178866 181.2
[M]+ 313.20365142 181.5
[M]- 313.20474858 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe