CID 46949157

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H9NO5
SMILES
C1COC2=C(O1)C=CC(=C2)C3=C(N=CO3)C(=O)O
InChI
InChI=1S/C12H9NO5/c14-12(15)10-11(18-6-13-10)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5-6H,3-4H2,(H,14,15)
InChIKey
PJPCFEAMJAQICT-UHFFFAOYSA-N
Compound name
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.04807 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.05535 149.8
[M+Na]+ 270.03729 158.0
[M-H]- 246.04079 157.1
[M+NH4]+ 265.08189 163.5
[M+K]+ 286.01123 159.0
[M+H-H2O]+ 230.04533 143.3
[M+HCOO]- 292.04627 167.1
[M+CH3COO]- 306.06192 162.6
[M+Na-2H]- 268.02274 156.4
[M]+ 247.04752 152.2
[M]- 247.04862 152.2
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.