CID 5685

Wb 4101

Structural Information

Molecular Formula
C19H23NO5
SMILES
COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2
InChI
InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
InChIKey
GYSZUJHYXCZAKI-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

494
References

146
Patents

345.15762 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16490 181.1
[M+Na]+ 368.14684 186.4
[M-H]- 344.15034 189.2
[M+NH4]+ 363.19144 192.1
[M+K]+ 384.12078 186.2
[M+H-H2O]+ 328.15488 171.6
[M+HCOO]- 390.15582 200.6
[M+CH3COO]- 404.17147 214.6
[M+Na-2H]- 366.13229 187.4
[M]+ 345.15707 186.5
[M]- 345.15817 186.5
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