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

40
Patents

233.98505 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.99233 141.0
[M+Na]+ 256.97427 151.9
[M-H]- 232.97777 143.7
[M+NH4]+ 252.01887 160.2
[M+K]+ 272.94821 147.2
[M+H-H2O]+ 216.98231 138.0
[M+HCOO]- 278.98325 154.5
[M+CH3COO]- 292.99890 186.8
[M+Na-2H]- 254.95972 144.6
[M]+ 233.98450 146.3
[M]- 233.98560 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