CID 1480

2,4,5-trichlorophenoxyacetic acid

Structural Information

Molecular Formula

C₈H₅Cl₃O₃

SMILES

C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O

InChI

InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

InChIKey

SMYMJHWAQXWPDB-UHFFFAOYSA-N

Compound name

2-(2,4,5-trichlorophenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 946
References: 9013
Patents: 253.93042 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.93770	145.0
[M+Na]+	276.91964	159.3
[M+NH4]+	271.96424	153.0
[M+K]+	292.89358	152.6
[M-H]-	252.92314	145.6
[M+Na-2H]-	274.90509	150.8
[M]+	253.92987	148.0
[M]-	253.93097	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe