CID 83638

Tetrabromophthalic acid

Structural Information

Molecular Formula
C8H2Br4O4
SMILES
C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O
InChI
InChI=1S/C8H2Br4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
InChIKey
XIRDTMSOGDWMOX-UHFFFAOYSA-N
Compound name
3,4,5,6-tetrabromophthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

7418
Patents

477.66867 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.67595 153.3
[M+Na]+ 500.65789 159.0
[M-H]- 476.66139 156.4
[M+NH4]+ 495.70249 162.3
[M+K]+ 516.63183 145.6
[M+H-H2O]+ 460.66593 170.3
[M+HCOO]- 522.66687 157.5
[M+CH3COO]- 536.68252 236.7
[M+Na-2H]- 498.64334 154.1
[M]+ 477.66812 191.3
[M]- 477.66922 191.3
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