CID 267889

6543-34-6

Structural Information

Molecular Formula
C9H8O3
SMILES
C1OC2=C(O1)C=C(C=C2)CC=O
InChI
InChI=1S/C9H8O3/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,4-5H,3,6H2
InChIKey
RRMZTAWQQFJQHL-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

164.04735 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 130.0
[M+Na]+ 187.03657 142.9
[M+NH4]+ 182.08117 139.1
[M+K]+ 203.01051 139.1
[M-H]- 163.04007 134.5
[M+Na-2H]- 185.02202 134.9
[M]+ 164.04680 133.1
[M]- 164.04790 133.1
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