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]+ 165.01824 123.4
[M+Na]+ 187.00018 136.2
[M-H]- 163.00368 130.9
[M+NH4]+ 182.04478 144.9
[M+K]+ 202.97412 136.5
[M+H-H2O]+ 147.00822 119.1
[M+HCOO]- 209.00916 149.9
[M+CH3COO]- 223.02481 174.5
[M+Na-2H]- 184.98563 134.4
[M]+ 164.01041 130.4
[M]- 164.01151 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.