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]+ 234.07608 147.6
[M+Na]+ 256.05802 156.0
[M-H]- 232.06152 154.7
[M+NH4]+ 251.10262 162.1
[M+K]+ 272.03196 156.4
[M+H-H2O]+ 216.06606 141.0
[M+HCOO]- 278.06700 165.5
[M+CH3COO]- 292.08265 160.6
[M+Na-2H]- 254.04347 155.2
[M]+ 233.06825 149.8
[M]- 233.06935 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.