CID 16641467

(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isoxazolyl)methanol

Structural Information

Molecular Formula
C12H11NO4
SMILES
C1COC2=C(O1)C=CC(=C2)C3=CC(=NO3)CO
InChI
InChI=1S/C12H11NO4/c14-7-9-6-11(17-13-9)8-1-2-10-12(5-8)16-4-3-15-10/h1-2,5-6,14H,3-4,7H2
InChIKey
QNKJCCWGHUHDOS-UHFFFAOYSA-N
Compound name
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

233.0688 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.076076 147.6
[M+Na]+ 256.058018 156.0
[M-H]- 232.061524 154.7
[M+NH4]+ 251.102623 162.1
[M+K]+ 272.031958 156.4
[M+H-H2O]+ 216.066060 141.0
[M+HCOO]- 278.067001 165.5
[M+CH3COO]- 292.082651 160.6
[M+Na-2H]- 254.043466 155.2
[M]+ 233.06825142 149.8
[M]- 233.06934858 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.