CID 3048960

3-((2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)amino)-1(3h)-isobenzofuranone

Structural Information

Molecular Formula
C17H15NO5
SMILES
C1C(OC2=C(O1)C=CC(=C2)NC3C4=CC=CC=C4C(=O)O3)CO
InChI
InChI=1S/C17H15NO5/c19-8-11-9-21-14-6-5-10(7-15(14)22-11)18-16-12-3-1-2-4-13(12)17(20)23-16/h1-7,11,16,18-19H,8-9H2
InChIKey
RRQNEFWYLCIRSL-UHFFFAOYSA-N
Compound name
3-[[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.09503 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.102306 167.9
[M+Na]+ 336.084248 175.4
[M-H]- 312.087754 177.1
[M+NH4]+ 331.128853 181.1
[M+K]+ 352.058188 174.6
[M+H-H2O]+ 296.092290 161.2
[M+HCOO]- 358.093231 184.9
[M+CH3COO]- 372.108881 179.5
[M+Na-2H]- 334.069696 174.1
[M]+ 313.09448142 169.6
[M]- 313.09557858 169.6
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.