CID 21523

(2,3,5,6-tetrachlorophenoxy)acetic acid

Structural Information

Molecular Formula
C8H4Cl4O3
SMILES
C1=C(C(=C(C(=C1Cl)Cl)OCC(=O)O)Cl)Cl
InChI
InChI=1S/C8H4Cl4O3/c9-3-1-4(10)7(12)8(6(3)11)15-2-5(13)14/h1H,2H2,(H,13,14)
InChIKey
AWCFSYBBTGBTEX-UHFFFAOYSA-N
Compound name
2-(2,3,5,6-tetrachlorophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

287.89145 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.89873 147.4
[M+Na]+ 310.88067 158.6
[M-H]- 286.88417 147.7
[M+NH4]+ 305.92527 164.0
[M+K]+ 326.85461 153.2
[M+H-H2O]+ 270.88871 146.1
[M+HCOO]- 332.88965 150.2
[M+CH3COO]- 346.90530 196.4
[M+Na-2H]- 308.86612 148.6
[M]+ 287.89090 151.6
[M]- 287.89200 151.6
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