CID 3068438

5-(3-((1,4-benzodioxan-2-ylmethyl)amino)-2-hydroxypropoxy)-1,3-benzodioxole hydrochloride

Structural Information

Molecular Formula
C19H21NO6
SMILES
C1C(OC2=CC=CC=C2O1)CNCC(COC3=CC4=C(C=C3)OCO4)O
InChI
InChI=1S/C19H21NO6/c21-13(10-22-14-5-6-17-19(7-14)25-12-24-17)8-20-9-15-11-23-16-3-1-2-4-18(16)26-15/h1-7,13,15,20-21H,8-12H2
InChIKey
OAIIRKGKLCATBN-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yloxy)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

359.1369 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.144176 180.9
[M+Na]+ 382.126118 184.9
[M-H]- 358.129624 189.5
[M+NH4]+ 377.170723 190.1
[M+K]+ 398.100058 186.5
[M+H-H2O]+ 342.134160 173.6
[M+HCOO]- 404.135101 195.1
[M+CH3COO]- 418.150751 190.5
[M+Na-2H]- 380.111566 186.8
[M]+ 359.13635142 184.4
[M]- 359.13744858 184.4
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

patents stripe