CID 52199765

Ethyl 2,3,6-trichlorobenzoate

Structural Information

Molecular Formula
C9H7Cl3O2
SMILES
CCOC(=O)C1=C(C=CC(=C1Cl)Cl)Cl
InChI
InChI=1S/C9H7Cl3O2/c1-2-14-9(13)7-5(10)3-4-6(11)8(7)12/h3-4H,2H2,1H3
InChIKey
KCVWMCWDKMJQRR-UHFFFAOYSA-N
Compound name
ethyl 2,3,6-trichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.95116 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.95844 146.6
[M+Na]+ 274.94038 161.7
[M+NH4]+ 269.98498 155.3
[M+K]+ 290.91432 154.0
[M-H]- 250.94388 148.2
[M+Na-2H]- 272.92583 153.2
[M]+ 251.95061 150.1
[M]- 251.95171 150.1
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

No patent data available for this compound.