PubChemLite - 309745-18-4 (C21H12F3N5OS3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NN=C(S2)NC(=O)CSC3=C(C(=CC(=N3)C4=CC=CS4)C(F)(F)F)C#N

InChI

InChI=1S/C21H12F3N5OS3/c22-21(23,24)14-9-15(16-7-4-8-31-16)26-19(13(14)10-25)32-11-17(30)27-20-29-28-18(33-20)12-5-2-1-3-6-12/h1-9H,11H2,(H,27,29,30)

InChIKey

VVQLRPXJSJUOME-UHFFFAOYSA-N

Compound name

2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)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]+	504.02288	217.8
[M+Na]+	526.00482	231.0
[M-H]-	502.00832	221.8
[M+NH4]+	521.04942	224.3
[M+K]+	541.97876	221.4
[M+H-H2O]+	486.01286	201.8
[M+HCOO]-	548.01380	219.7
[M+CH3COO]-	562.02945	223.4
[M+Na-2H]-	523.99027	214.0
[M]+	503.01505	214.3
[M]-	503.01615	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.02288

217.8

[M+Na]+

526.00482

231.0

[M-H]-

502.00832

221.8

[M+NH4]+

521.04942

224.3

[M+K]+

541.97876

221.4

[M+H-H2O]+

486.01286

201.8

[M+HCOO]-

548.01380

219.7

[M+CH3COO]-

562.02945

223.4

[M+Na-2H]-

523.99027

214.0

[M]+

503.01505

214.3

[M]-

503.01615

214.3

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

309745-18-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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