CID 3068442

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

Structural Information

Molecular Formula
C18H17NO5
SMILES
C1C(OC2=CC=CC=C2O1)CNCC(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H17NO5/c20-14(12-5-6-16-18(7-12)23-11-22-16)9-19-8-13-10-21-15-3-1-2-4-17(15)24-13/h1-7,13,19H,8-11H2
InChIKey
QZGXKVSFCWEVJB-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

327.1107 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.117976 173.7
[M+Na]+ 350.099918 179.2
[M-H]- 326.103424 183.9
[M+NH4]+ 345.144523 185.0
[M+K]+ 366.073858 180.4
[M+H-H2O]+ 310.107960 166.6
[M+HCOO]- 372.108901 189.8
[M+CH3COO]- 386.124551 184.6
[M+Na-2H]- 348.085366 180.2
[M]+ 327.11015142 176.5
[M]- 327.11124858 176.5
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