CID 2320243

7-bromo-1,3-dioxaindane-5-carbaldehyde

Structural Information

Molecular Formula
C8H5BrO3
SMILES
C1OC2=C(O1)C(=CC(=C2)C=O)Br
InChI
InChI=1S/C8H5BrO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-3H,4H2
InChIKey
LFWAGNRBILVLBC-UHFFFAOYSA-N
Compound name
7-bromo-1,3-benzodioxole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

227.94221 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.949486 139.5
[M+Na]+ 250.931428 152.8
[M-H]- 226.934934 148.4
[M+NH4]+ 245.976033 161.8
[M+K]+ 266.905368 145.0
[M+H-H2O]+ 210.939470 141.0
[M+HCOO]- 272.940411 160.2
[M+CH3COO]- 286.956061 184.2
[M+Na-2H]- 248.916876 148.9
[M]+ 227.94166142 161.2
[M]- 227.94275858 161.2
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