PubChemLite - N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (C22H19F6N5OS2)

Structural Information

Molecular Formula

SMILES

CCCC(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/c1-2-3-17(12-8-13(21(23,24)25)10-14(9-12)22(26,27)28)31-20(35)30-16-6-4-15(5-7-16)29-19(34)18-11-36-33-32-18/h4-11,17H,2-3H2,1H3,(H,29,34)(H2,30,31,35)

InChIKey

XAWRTLXUYCKZQB-UHFFFAOYSA-N

Compound name

N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]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	213.6
[M+Na]+	570.08272	218.9
[M-H]-	546.08622	212.4
[M+NH4]+	565.12732	217.4
[M+K]+	586.05666	210.0
[M+H-H2O]+	530.09076	199.8
[M+HCOO]-	592.09170	216.0
[M+CH3COO]-	606.10735	248.3
[M+Na-2H]-	568.06817	211.5
[M]+	547.09295	208.1
[M]-	547.09405	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.10078

213.6

[M+Na]+

570.08272

218.9

[M-H]-

546.08622

212.4

[M+NH4]+

565.12732

217.4

[M+K]+

586.05666

210.0

[M+H-H2O]+

530.09076

199.8

[M+HCOO]-

592.09170

216.0

[M+CH3COO]-

606.10735

248.3

[M+Na-2H]-

568.06817

211.5

[M]+

547.09295

208.1

[M]-

547.09405

208.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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