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

CID 1486
CID 16180
CID 19192
CID 21965
CID 62747
CID 134955
CID 3388301
CID 3507855
CID 6452361
CID 12271480
CID 12271481
CID 12877609
CID 15218577
CID 23670745
CID 23674396
CID 23676704
CID 56842024
CID 57352044
CID 66733472
CID 70637230
CID 71714410
CID 90473047

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]+	220.976676	137.1
[M+Na]+	242.958618	147.4
[M-H]-	218.962124	139.5
[M+NH4]+	238.003223	156.5
[M+K]+	258.932558	142.9
[M+H-H2O]+	202.966660	133.9
[M+HCOO]-	264.967601	150.9
[M+CH3COO]-	278.983251	182.6
[M+Na-2H]-	240.944066	141.8
[M]+	219.96885142	141.6
[M]-	219.96994858	141.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

220.976676

137.1

[M+Na]+

242.958618

147.4

[M-H]-

218.962124

139.5

[M+NH4]+

238.003223

156.5

[M+K]+

258.932558

142.9

[M+H-H2O]+

202.966660

133.9

[M+HCOO]-

264.967601

150.9

[M+CH3COO]-

278.983251

182.6

[M+Na-2H]-

240.944066

141.8

[M]+

219.96885142

141.6

[M]-

219.96994858

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

Patent stripe