PubChemLite - 1,2,3-thiadiazole-4-carboxamide, n-[4-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]amino]thioxomethyl]amino]phenyl]- (C22H19F6N5OS2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CSN=N3

InChI

InChI=1S/C22H19F6N5OS2/c1-11(2)18(12-7-13(21(23,24)25)9-14(8-12)22(26,27)28)31-20(35)30-16-5-3-15(4-6-16)29-19(34)17-10-36-33-32-17/h3-11,18H,1-2H3,(H,29,34)(H2,30,31,35)

InChIKey

SQSIRMQXVALBJY-UHFFFAOYSA-N

Compound name

N-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

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]+	548.10078	213.0
[M+Na]+	570.08272	217.9
[M-H]-	546.08622	211.9
[M+NH4]+	565.12732	216.7
[M+K]+	586.05666	209.8
[M+H-H2O]+	530.09076	199.5
[M+HCOO]-	592.09170	214.3
[M+CH3COO]-	606.10735	249.1
[M+Na-2H]-	568.06817	210.2
[M]+	547.09295	207.1
[M]-	547.09405	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.10078

213.0

[M+Na]+

570.08272

217.9

[M-H]-

546.08622

211.9

[M+NH4]+

565.12732

216.7

[M+K]+

586.05666

209.8

[M+H-H2O]+

530.09076

199.5

[M+HCOO]-

592.09170

214.3

[M+CH3COO]-

606.10735

249.1

[M+Na-2H]-

568.06817

210.2

[M]+

547.09295

207.1

[M]-

547.09405

207.1

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

1,2,3-thiadiazole-4-carboxamide, n-[4-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]amino]thioxomethyl]amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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