CID 120128

Monoethyl tetrabromoterephthalate

Structural Information

Molecular Formula
C10H6Br4O4
SMILES
CCOC(=O)C1=C(C(=C(C(=C1Br)Br)C(=O)O)Br)Br
InChI
InChI=1S/C10H6Br4O4/c1-2-18-10(17)4-7(13)5(11)3(9(15)16)6(12)8(4)14/h2H2,1H3,(H,15,16)
InChIKey
OMUHVEKJVPWWEH-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrabromo-4-ethoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

505.69995 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.70723 156.6
[M+Na]+ 528.68917 162.3
[M-H]- 504.69267 160.1
[M+NH4]+ 523.73377 165.5
[M+K]+ 544.66311 149.1
[M+H-H2O]+ 488.69721 173.6
[M+HCOO]- 550.69815 161.1
[M+CH3COO]- 564.71380 239.1
[M+Na-2H]- 526.67462 157.2
[M]+ 505.69940 195.4
[M]- 505.70050 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe