CID 83690

2,5-dibromoterephthalic acid

Structural Information

Molecular Formula
C8H4Br2O4
SMILES
C1=C(C(=CC(=C1Br)C(=O)O)Br)C(=O)O
InChI
InChI=1S/C8H4Br2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey
VUTICWRXMKBOSF-UHFFFAOYSA-N
Compound name
2,5-dibromoterephthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

769
Patents

321.84763 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.85491 142.1
[M+Na]+ 344.83685 152.6
[M-H]- 320.84035 147.0
[M+NH4]+ 339.88145 159.1
[M+K]+ 360.81079 137.1
[M+H-H2O]+ 304.84489 149.6
[M+HCOO]- 366.84583 155.5
[M+CH3COO]- 380.86148 202.7
[M+Na-2H]- 342.82230 146.4
[M]+ 321.84708 175.5
[M]- 321.84818 175.5
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