CID 12514106

72744-56-0

Structural Information

Molecular Formula
C8H5BrO4
SMILES
C1OC2=C(O1)C(=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C8H5BrO4/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2,(H,10,11)
InChIKey
HDNXEXSQANVCKC-UHFFFAOYSA-N
Compound name
5-bromo-1,3-benzodioxole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

243.93712 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.94440 142.7
[M+Na]+ 266.92634 145.1
[M+NH4]+ 261.97094 147.0
[M+K]+ 282.90028 148.7
[M-H]- 242.92984 144.1
[M+Na-2H]- 264.91179 143.0
[M]+ 243.93657 142.1
[M]- 243.93767 142.1
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