PubChemLite - 2,4-dichlorophenoxyacetic acid (C8H6Cl2O3)

Structural Information

Molecular Formula

C₈H₆Cl₂O₃

SMILES

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

InChI

InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

InChIKey

OVSKIKFHRZPJSS-UHFFFAOYSA-N

Compound name

2-(2,4-dichlorophenoxy)acetic acid

Related CIDs

2D Structure

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]+	220.97668	137.1
[M+Na]+	242.95862	147.4
[M-H]-	218.96212	139.5
[M+NH4]+	238.00322	156.5
[M+K]+	258.93256	142.9
[M+H-H2O]+	202.96666	133.9
[M+HCOO]-	264.96760	150.9
[M+CH3COO]-	278.98325	182.6
[M+Na-2H]-	240.94407	141.8
[M]+	219.96885	141.6
[M]-	219.96995	141.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

220.97668

137.1

[M+Na]+

242.95862

147.4

[M-H]-

218.96212

139.5

[M+NH4]+

238.00322

156.5

[M+K]+

258.93256

142.9

[M+H-H2O]+

202.96666

133.9

[M+HCOO]-

264.96760

150.9

[M+CH3COO]-

278.98325

182.6

[M+Na-2H]-

240.94407

141.8

[M]+

219.96885

141.6

[M]-

219.96995

141.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,4-dichlorophenoxyacetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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