CID 11601059

56008-63-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
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

No literature data available for this compound.

Patent stripe

patents stripe