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

5
Patents

327.1107 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11798 173.7
[M+Na]+ 350.09992 179.2
[M-H]- 326.10342 183.9
[M+NH4]+ 345.14452 185.0
[M+K]+ 366.07386 180.4
[M+H-H2O]+ 310.10796 166.6
[M+HCOO]- 372.10890 189.8
[M+CH3COO]- 386.12455 184.6
[M+Na-2H]- 348.08537 180.2
[M]+ 327.11015 176.5
[M]- 327.11125 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