CID 3048955

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

Structural Information

Molecular Formula
C16H13NO4
SMILES
C1COC2=C(O1)C=CC(=C2)NC3C4=CC=CC=C4C(=O)O3
InChI
InChI=1S/C16H13NO4/c18-16-12-4-2-1-3-11(12)15(21-16)17-10-5-6-13-14(9-10)20-8-7-19-13/h1-6,9,15,17H,7-8H2
InChIKey
TUWWHYRTERCDMW-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08447 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.091746 159.7
[M+Na]+ 306.073688 167.4
[M-H]- 282.077194 170.0
[M+NH4]+ 301.118293 174.7
[M+K]+ 322.047628 167.0
[M+H-H2O]+ 266.081730 152.9
[M+HCOO]- 328.082671 178.5
[M+CH3COO]- 342.098321 172.2
[M+Na-2H]- 304.059136 167.3
[M]+ 283.08392142 160.9
[M]- 283.08501858 160.9
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.