CID 75086

2157-39-3

Structural Information

Molecular Formula
C8H5ClO4
SMILES
C1=C(C=C(C=C1C(=O)O)Cl)C(=O)O
InChI
InChI=1S/C8H5ClO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
PLPFTLXIQQYOMW-UHFFFAOYSA-N
Compound name
5-chlorobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

734
Patents

199.98764 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.994916 133.6
[M+Na]+ 222.976858 143.2
[M-H]- 198.980364 135.5
[M+NH4]+ 218.021463 152.5
[M+K]+ 238.950798 139.7
[M+H-H2O]+ 182.984900 130.0
[M+HCOO]- 244.985841 150.5
[M+CH3COO]- 259.001491 177.6
[M+Na-2H]- 220.962306 137.4
[M]+ 199.98709142 135.5
[M]- 199.98818858 135.5
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