CID 28808472

925007-18-7

Structural Information

Molecular Formula
C12H9NO4
SMILES
C1COC2=C(O1)C=CC(=C2)C3=CC(=NO3)C=O
InChI
InChI=1S/C12H9NO4/c14-7-9-6-11(17-13-9)8-1-2-10-12(5-8)16-4-3-15-10/h1-2,5-7H,3-4H2
InChIKey
JUGZXYNMHNZWON-UHFFFAOYSA-N
Compound name
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.05316 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.060436 146.2
[M+Na]+ 254.042378 155.4
[M-H]- 230.045884 154.7
[M+NH4]+ 249.086983 161.4
[M+K]+ 270.016318 156.1
[M+H-H2O]+ 214.050420 139.5
[M+HCOO]- 276.051361 165.8
[M+CH3COO]- 290.067011 159.9
[M+Na-2H]- 252.027826 154.2
[M]+ 231.05261142 149.5
[M]- 231.05370858 149.5
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.