CID 83739

2,5-dichloroterephthalic acid

Structural Information

Molecular Formula
C8H4Cl2O4
SMILES
C1=C(C(=CC(=C1Cl)C(=O)O)Cl)C(=O)O
InChI
InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey
LMOSYFZLPBHEOW-UHFFFAOYSA-N
Compound name
2,5-dichloroterephthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1293
Patents

233.94867 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.95595 137.1
[M+Na]+ 256.93789 147.9
[M-H]- 232.94139 138.8
[M+NH4]+ 251.98249 155.4
[M+K]+ 272.91183 143.1
[M+H-H2O]+ 216.94593 134.7
[M+HCOO]- 278.94687 149.0
[M+CH3COO]- 292.96252 183.6
[M+Na-2H]- 254.92334 139.8
[M]+ 233.94812 140.5
[M]- 233.94922 140.5
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