PubChemLite - 476484-12-5 (C21H14BrF2N3OS3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2CSC3=NN=C(S3)SCC(=O)NC4=C(C=C(C=C4Br)F)F

InChI

InChI=1S/C21H14BrF2N3OS3/c22-16-8-14(23)9-17(24)19(16)25-18(28)11-30-21-27-26-20(31-21)29-10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9H,10-11H2,(H,25,28)

InChIKey

SKCHDNRAIUGBIL-UHFFFAOYSA-N

Compound name

N-(2-bromo-4,6-difluorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]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]+	537.95235	183.9
[M+Na]+	559.93429	198.7
[M-H]-	535.93779	191.7
[M+NH4]+	554.97889	195.4
[M+K]+	575.90823	181.4
[M+H-H2O]+	519.94233	182.7
[M+HCOO]-	581.94327	189.0
[M+CH3COO]-	595.95892	194.9
[M+Na-2H]-	557.91974	187.3
[M]+	536.94452	205.5
[M]-	536.94562	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.95235

183.9

[M+Na]+

559.93429

198.7

[M-H]-

535.93779

191.7

[M+NH4]+

554.97889

195.4

[M+K]+

575.90823

181.4

[M+H-H2O]+

519.94233

182.7

[M+HCOO]-

581.94327

189.0

[M+CH3COO]-

595.95892

194.9

[M+Na-2H]-

557.91974

187.3

[M]+

536.94452

205.5

[M]-

536.94562

205.5

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

476484-12-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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