CID 3653117

3-chloro-2,6-dihydroxybenzoic acid

Structural Information

Molecular Formula
C7H5ClO4
SMILES
C1=CC(=C(C(=C1O)C(=O)O)O)Cl
InChI
InChI=1S/C7H5ClO4/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2,9-10H,(H,11,12)
InChIKey
DSGFVWJTKIEIDU-UHFFFAOYSA-N
Compound name
3-chloro-2,6-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

187.98764 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.994916 130.6
[M+Na]+ 210.976858 141.0
[M-H]- 186.980364 131.5
[M+NH4]+ 206.021463 149.7
[M+K]+ 226.950798 137.1
[M+H-H2O]+ 170.984900 127.4
[M+HCOO]- 232.985841 147.0
[M+CH3COO]- 247.001491 173.3
[M+Na-2H]- 208.962306 134.9
[M]+ 187.98709142 131.9
[M]- 187.98818858 131.9
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