CID 11331

2,4,6-trichlorophenoxyacetic acid

Structural Information

Molecular Formula
C8H5Cl3O3
SMILES
C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl
InChI
InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKey
KZDCLQBOHGBWOI-UHFFFAOYSA-N
Compound name
2-(2,4,6-trichlorophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

121
Patents

253.93042 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.93770 141.8
[M+Na]+ 276.91964 152.8
[M-H]- 252.92314 143.4
[M+NH4]+ 271.96424 160.0
[M+K]+ 292.89358 147.5
[M+H-H2O]+ 236.92768 139.6
[M+HCOO]- 298.92862 150.2
[M+CH3COO]- 312.94427 189.3
[M+Na-2H]- 274.90509 144.9
[M]+ 253.92987 146.7
[M]- 253.93097 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe