CID 52199765

86569-82-6

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
2
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 144.3
[M+Na]+ 274.94038 155.5
[M-H]- 250.94388 147.0
[M+NH4]+ 269.98498 163.4
[M+K]+ 290.91432 150.2
[M+H-H2O]+ 234.94842 141.7
[M+HCOO]- 296.94936 153.5
[M+CH3COO]- 310.96501 192.0
[M+Na-2H]- 272.92583 147.2
[M]+ 251.95061 149.8
[M]- 251.95171 149.8
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.