CID 3048954

3-(1,3-benzodioxol-5-ylethylamino)-1(3h)-isobenzofuranone

Structural Information

Molecular Formula
C17H15NO4
SMILES
CCN(C1C2=CC=CC=C2C(=O)O1)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H15NO4/c1-2-18(11-7-8-14-15(9-11)21-10-20-14)16-12-5-3-4-6-13(12)17(19)22-16/h3-9,16H,2,10H2,1H3
InChIKey
GLJDMQLROSALRW-UHFFFAOYSA-N
Compound name
3-[1,3-benzodioxol-5-yl(ethyl)amino]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1001 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10738 165.8
[M+Na]+ 320.08932 173.9
[M-H]- 296.09282 177.9
[M+NH4]+ 315.13392 182.8
[M+K]+ 336.06326 174.5
[M+H-H2O]+ 280.09736 160.5
[M+HCOO]- 342.09830 186.9
[M+CH3COO]- 356.11395 179.1
[M+Na-2H]- 318.07477 170.3
[M]+ 297.09955 170.7
[M]- 297.10065 170.7
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

No patent data available for this compound.