CID 2774750

3,5-dichloro-2,6-dimethoxybenzoic acid

Structural Information

Molecular Formula
C9H8Cl2O4
SMILES
COC1=C(C(=C(C=C1Cl)Cl)OC)C(=O)O
InChI
InChI=1S/C9H8Cl2O4/c1-14-7-4(10)3-5(11)8(15-2)6(7)9(12)13/h3H,1-2H3,(H,12,13)
InChIKey
JPIAALCEQSLBKF-UHFFFAOYSA-N
Compound name
3,5-dichloro-2,6-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

90
Patents

249.97997 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.987246 142.5
[M+Na]+ 272.969188 154.1
[M-H]- 248.972694 145.6
[M+NH4]+ 268.013793 161.3
[M+K]+ 288.943128 150.2
[M+H-H2O]+ 232.977230 139.6
[M+HCOO]- 294.978171 156.3
[M+CH3COO]- 308.993821 190.1
[M+Na-2H]- 270.954636 145.6
[M]+ 249.97942142 149.7
[M]- 249.98051858 149.7
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