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]+ 314.10231 169.9
[M+Na]+ 336.08425 182.8
[M+NH4]+ 331.12885 177.8
[M+K]+ 352.05819 179.2
[M-H]- 312.08775 178.0
[M+Na-2H]- 334.06970 173.2
[M]+ 313.09448 174.0
[M]- 313.09558 174.0
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.