CID 267889

2-(1,3-dioxaindan-5-yl)acetaldehyde

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

868
Patents

164.04735 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 129.2
[M+Na]+ 187.036568 138.3
[M-H]- 163.040074 135.2
[M+NH4]+ 182.081173 150.2
[M+K]+ 203.010508 138.8
[M+H-H2O]+ 147.044610 124.5
[M+HCOO]- 209.045551 152.0
[M+CH3COO]- 223.061201 175.5
[M+Na-2H]- 185.022016 138.3
[M]+ 164.04680142 132.5
[M]- 164.04789858 132.5
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