CID 3014144

2,4,5-trichlorophenylacetic acid

Structural Information

Molecular Formula
C8H5Cl3O2
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)CC(=O)O
InChI
InChI=1S/C8H5Cl3O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
InChIKey
CVJKKZSUHFEQTR-UHFFFAOYSA-N
Compound name
2-(2,4,5-trichlorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

237.93552 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.942796 139.6
[M+Na]+ 260.924738 150.8
[M-H]- 236.928244 141.1
[M+NH4]+ 255.969343 158.5
[M+K]+ 276.898678 144.9
[M+H-H2O]+ 220.932780 137.6
[M+HCOO]- 282.933721 147.7
[M+CH3COO]- 296.949371 187.4
[M+Na-2H]- 258.910186 142.6
[M]+ 237.93497142 143.1
[M]- 237.93606858 143.1
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