CID 3048959

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

Structural Information

Molecular Formula
C17H15NO5
SMILES
C1C(OC2=C(O1)C=C(C=C2)NC3C4=CC=CC=C4C(=O)O3)CO
InChI
InChI=1S/C17H15NO5/c19-8-11-9-21-15-7-10(5-6-14(15)22-11)18-16-12-3-1-2-4-13(12)17(20)23-16/h1-7,11,16,18-19H,8-9H2
InChIKey
DQCSNIMYJVEZHF-UHFFFAOYSA-N
Compound name
3-[[2-(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 167.9
[M+Na]+ 336.08425 175.4
[M-H]- 312.08775 177.1
[M+NH4]+ 331.12885 181.1
[M+K]+ 352.05819 174.6
[M+H-H2O]+ 296.09229 161.2
[M+HCOO]- 358.09323 184.9
[M+CH3COO]- 372.10888 179.5
[M+Na-2H]- 334.06970 174.1
[M]+ 313.09448 169.6
[M]- 313.09558 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.