CID 12850055

13605-46-4

Structural Information

Molecular Formula
C8H4O4
SMILES
C1=CC2=C(C=C1C=O)OC(=O)O2
InChI
InChI=1S/C8H4O4/c9-4-5-1-2-6-7(3-5)12-8(10)11-6/h1-4H
InChIKey
KLITYFPRKVFDCN-UHFFFAOYSA-N
Compound name
2-oxo-1,3-benzodioxole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.01096 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.018236 123.4
[M+Na]+ 187.000178 136.2
[M-H]- 163.003684 130.9
[M+NH4]+ 182.044783 144.9
[M+K]+ 202.974118 136.5
[M+H-H2O]+ 147.008220 119.1
[M+HCOO]- 209.009161 149.9
[M+CH3COO]- 223.024811 174.5
[M+Na-2H]- 184.985626 134.4
[M]+ 164.01041142 130.4
[M]- 164.01150858 130.4
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.