CID 151911

2,4,5-trichloromandelic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

10
Patents

253.93042 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.937696 140.7
[M+Na]+ 276.919638 151.2
[M-H]- 252.923144 141.2
[M+NH4]+ 271.964243 158.3
[M+K]+ 292.893578 145.5
[M+H-H2O]+ 236.927680 139.2
[M+HCOO]- 298.928621 146.9
[M+CH3COO]- 312.944271 187.8
[M+Na-2H]- 274.905086 142.4
[M]+ 253.92987142 143.4
[M]- 253.93096858 143.4
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