CID 16217970

834884-78-5

Structural Information

Molecular Formula
C13H9NO3
SMILES
C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=N3)C=O
InChI
InChI=1S/C13H9NO3/c15-7-10-2-1-3-11(14-10)9-4-5-12-13(6-9)17-8-16-12/h1-7H,8H2
InChIKey
XITSUEJTFNGOIW-UHFFFAOYSA-N
Compound name
6-(1,3-benzodioxol-5-yl)pyridine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

227.05824 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.065516 145.9
[M+Na]+ 250.047458 155.7
[M-H]- 226.050964 154.0
[M+NH4]+ 245.092063 162.8
[M+K]+ 266.021398 154.5
[M+H-H2O]+ 210.055500 138.9
[M+HCOO]- 272.056441 167.5
[M+CH3COO]- 286.072091 159.9
[M+Na-2H]- 248.032906 153.8
[M]+ 227.05769142 148.9
[M]- 227.05878858 148.9
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

patents stripe