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]+ 284.09175 159.7
[M+Na]+ 306.07369 167.4
[M-H]- 282.07719 170.0
[M+NH4]+ 301.11829 174.7
[M+K]+ 322.04763 167.0
[M+H-H2O]+ 266.08173 152.9
[M+HCOO]- 328.08267 178.5
[M+CH3COO]- 342.09832 172.2
[M+Na-2H]- 304.05914 167.3
[M]+ 283.08392 160.9
[M]- 283.08502 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.