CID 3023350

94023-73-1

Structural Information

Molecular Formula
C16H11Cl3O6
SMILES
C1=CC(=C(C=C1C(=O)O)Cl)OCCOC2=C(C=C(C=C2Cl)C(=O)O)Cl
InChI
InChI=1S/C16H11Cl3O6/c17-10-5-8(15(20)21)1-2-13(10)24-3-4-25-14-11(18)6-9(16(22)23)7-12(14)19/h1-2,5-7H,3-4H2,(H,20,21)(H,22,23)
InChIKey
AUXZGERXVFLLTE-UHFFFAOYSA-N
Compound name
4-[2-(4-carboxy-2-chlorophenoxy)ethoxy]-3,5-dichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

403.96213 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.96941 175.0
[M+Na]+ 426.95135 184.8
[M-H]- 402.95485 178.7
[M+NH4]+ 421.99595 186.6
[M+K]+ 442.92529 179.5
[M+H-H2O]+ 386.95939 171.0
[M+HCOO]- 448.96033 180.9
[M+CH3COO]- 462.97598 214.5
[M+Na-2H]- 424.93680 174.3
[M]+ 403.96158 183.2
[M]- 403.96268 183.2
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