CID 3025235

4-chloro-3,5-dihydroxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

187.98764 Da
Monoisotopic Mass

1.7
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

literature stripe

Patent stripe

patents stripe