CID 90073

5-bromoisophthalic acid

Structural Information

Molecular Formula
C8H5BrO4
SMILES
C1=C(C=C(C=C1C(=O)O)Br)C(=O)O
InChI
InChI=1S/C8H5BrO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
JATKASGNRMGFSW-UHFFFAOYSA-N
Compound name
5-bromobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1043
Patents

243.93712 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.94440 139.4
[M+Na]+ 266.92634 141.4
[M+NH4]+ 261.97094 142.5
[M+K]+ 282.90028 144.0
[M-H]- 242.92984 137.7
[M+Na-2H]- 264.91179 141.1
[M]+ 243.93657 137.7
[M]- 243.93767 137.7
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