PubChemLite - Einecs 272-390-2 (C20H6Cl4F13NO6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)OS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O

InChI

InChI=1S/C20H6Cl4F13NO6S/c21-9-7(8(14(40)41)10(22)12(24)11(9)23)13(39)38-5-2-1-3-6(4-5)44-45(42,43)20(36,37)18(31,32)16(27,28)15(25,26)17(29,30)19(33,34)35/h1-4H,(H,38,39)(H,40,41)

InChIKey

VUHHRZPEJYXHPO-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)phenyl]carbamoyl]benzoic 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]+	775.85353	219.2
[M+Na]+	797.83547	227.8
[M-H]-	773.83897	210.9
[M+NH4]+	792.88007	218.0
[M+K]+	813.80941	222.4
[M+H-H2O]+	757.84351	207.2
[M+HCOO]-	819.84445	198.5
[M+CH3COO]-	833.86010	268.5
[M+Na-2H]-	795.82092	220.7
[M]+	774.84570	212.4
[M]-	774.84680	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.85353

219.2

[M+Na]+

797.83547

227.8

[M-H]-

773.83897

210.9

[M+NH4]+

792.88007

218.0

[M+K]+

813.80941

222.4

[M+H-H2O]+

757.84351

207.2

[M+HCOO]-

819.84445

198.5

[M+CH3COO]-

833.86010

268.5

[M+Na-2H]-

795.82092

220.7

[M]+

774.84570

212.4

[M]-

774.84680

212.4

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

Einecs 272-390-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe