CID 68513

2-bromoterephthalic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2104
Patents

243.93712 Da
Monoisotopic Mass

2.6
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