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

6
Patents

359.1369 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14418 180.9
[M+Na]+ 382.12612 184.9
[M-H]- 358.12962 189.5
[M+NH4]+ 377.17072 190.1
[M+K]+ 398.10006 186.5
[M+H-H2O]+ 342.13416 173.6
[M+HCOO]- 404.13510 195.1
[M+CH3COO]- 418.15075 190.5
[M+Na-2H]- 380.11157 186.8
[M]+ 359.13635 184.4
[M]- 359.13745 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