PubChemLite - Skf 45905 (C21H11Cl3F6N2O5S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(F)(F)F)NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)OC3=CC(=C(C=C3S(=O)(=O)O)Cl)Cl

InChI

InChI=1S/C21H11Cl3F6N2O5S/c22-12-3-2-10(6-11(12)21(28,29)30)31-19(33)32-15-5-9(20(25,26)27)1-4-16(15)37-17-7-13(23)14(24)8-18(17)38(34,35)36/h1-8H,(H2,31,32,33)(H,34,35,36)

InChIKey

HZCUOEVEYNOQRW-UHFFFAOYSA-N

Compound name

4,5-dichloro-2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]benzenesulfonic 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]+	622.94313	217.7
[M+Na]+	644.92507	227.6
[M-H]-	620.92857	218.7
[M+NH4]+	639.96967	221.4
[M+K]+	660.89901	220.2
[M+H-H2O]+	604.93311	207.3
[M+HCOO]-	666.93405	212.6
[M+CH3COO]-	680.94970	252.6
[M+Na-2H]-	642.91052	217.6
[M]+	621.93530	219.8
[M]-	621.93640	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.94313

217.7

[M+Na]+

644.92507

227.6

[M-H]-

620.92857

218.7

[M+NH4]+

639.96967

221.4

[M+K]+

660.89901

220.2

[M+H-H2O]+

604.93311

207.3

[M+HCOO]-

666.93405

212.6

[M+CH3COO]-

680.94970

252.6

[M+Na-2H]-

642.91052

217.6

[M]+

621.93530

219.8

[M]-

621.93640

219.8

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

Skf 45905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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