CID 820138

3,5-dichloro-4-ethoxybenzoic acid

Structural Information

Molecular Formula
C9H8Cl2O3
SMILES
CCOC1=C(C=C(C=C1Cl)C(=O)O)Cl
InChI
InChI=1S/C9H8Cl2O3/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,2H2,1H3,(H,12,13)
InChIKey
SXYGOCJUQOJEPU-UHFFFAOYSA-N
Compound name
3,5-dichloro-4-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

233.98505 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.992326 141.0
[M+Na]+ 256.974268 151.9
[M-H]- 232.977774 143.7
[M+NH4]+ 252.018873 160.2
[M+K]+ 272.948208 147.2
[M+H-H2O]+ 216.982310 138.0
[M+HCOO]- 278.983251 154.5
[M+CH3COO]- 292.998901 186.8
[M+Na-2H]- 254.959716 144.6
[M]+ 233.98450142 146.3
[M]- 233.98559858 146.3
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