CID 16493

Chlorthal

Structural Information

Molecular Formula
C8H2Cl4O4
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)C(=O)O)Cl)Cl)C(=O)O
InChI
InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
InChIKey
KZCBXHSWMMIEQU-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrachloroterephthalic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

10088
Patents

301.87073 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.87801 145.8
[M+Na]+ 324.85995 157.3
[M-H]- 300.86345 145.5
[M+NH4]+ 319.90455 161.4
[M+K]+ 340.83389 151.9
[M+H-H2O]+ 284.86799 145.6
[M+HCOO]- 346.86893 147.1
[M+CH3COO]- 360.88458 197.5
[M+Na-2H]- 322.84540 145.3
[M]+ 301.87018 149.1
[M]- 301.87128 149.1
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