CID 75086

5-chloroisophthalic acid

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

712
Patents

199.98764 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.99492 135.7
[M+Na]+ 222.97686 147.9
[M+NH4]+ 218.02146 142.6
[M+K]+ 238.95080 143.9
[M-H]- 198.98036 135.3
[M+Na-2H]- 220.96231 140.5
[M]+ 199.98709 137.4
[M]- 199.98819 137.4
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