PubChemLite - 882079-76-7 (C28H20F4N2O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1SCC(=O)NC2=CC(=C(C=C2)F)F)SC3=CC=C(C=C3)SCC(=O)NC4=CC(=C(C=C4)F)F

InChI

InChI=1S/C28H20F4N2O2S3/c29-23-11-1-17(13-25(23)31)33-27(35)15-37-19-3-7-21(8-4-19)39-22-9-5-20(6-10-22)38-16-28(36)34-18-2-12-24(30)26(32)14-18/h1-14H,15-16H2,(H,33,35)(H,34,36)

InChIKey

ZCEFMHVLHHCWQZ-UHFFFAOYSA-N

Compound name

2-[4-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(3,4-difluorophenyl)acetamide

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]+	589.06958	224.8
[M+Na]+	611.05152	230.6
[M-H]-	587.05502	229.0
[M+NH4]+	606.09612	227.4
[M+K]+	627.02546	218.0
[M+H-H2O]+	571.05956	210.9
[M+HCOO]-	633.06050	227.2
[M+CH3COO]-	647.07615	228.5
[M+Na-2H]-	609.03697	222.1
[M]+	588.06175	223.2
[M]-	588.06285	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.06958

224.8

[M+Na]+

611.05152

230.6

[M-H]-

587.05502

229.0

[M+NH4]+

606.09612

227.4

[M+K]+

627.02546

218.0

[M+H-H2O]+

571.05956

210.9

[M+HCOO]-

633.06050

227.2

[M+CH3COO]-

647.07615

228.5

[M+Na-2H]-

609.03697

222.1

[M]+

588.06175

223.2

[M]-

588.06285

223.2

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

882079-76-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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