CID 81428

4-bromophthalic acid

Structural Information

Molecular Formula
C8H5BrO4
SMILES
C1=CC(=C(C=C1Br)C(=O)O)C(=O)O
InChI
InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
AZXKGUVDIORSED-UHFFFAOYSA-N
Compound name
4-bromophthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

625
Patents

243.93712 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.944396 139.6
[M+Na]+ 266.926338 150.9
[M-H]- 242.929844 143.8
[M+NH4]+ 261.970943 159.2
[M+K]+ 282.900278 140.2
[M+H-H2O]+ 226.934380 139.9
[M+HCOO]- 288.935321 158.2
[M+CH3COO]- 302.950971 184.2
[M+Na-2H]- 264.911786 144.5
[M]+ 243.93657142 157.7
[M]- 243.93766858 157.7
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