CID 137832720

2241139-21-7

Structural Information

Molecular Formula
C14H11NO4
SMILES
COC1=NC=C(C=C1)C2=C3C(=CC(=C2)C=O)OCO3
InChI
InChI=1S/C14H11NO4/c1-17-13-3-2-10(6-15-13)11-4-9(7-16)5-12-14(11)19-8-18-12/h2-7H,8H2,1H3
InChIKey
XDDURXTUGUDEBU-UHFFFAOYSA-N
Compound name
7-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.06882 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.076096 153.8
[M+Na]+ 280.058038 163.8
[M-H]- 256.061544 162.1
[M+NH4]+ 275.102643 169.6
[M+K]+ 296.031978 163.1
[M+H-H2O]+ 240.066080 146.6
[M+HCOO]- 302.067021 175.2
[M+CH3COO]- 316.082671 167.5
[M+Na-2H]- 278.043486 160.5
[M]+ 257.06827142 159.0
[M]- 257.06936858 159.0
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.