PubChemLite - N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (C20H15F6N5OS2)

Structural Information

Molecular Formula

SMILES

CC(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/C20H15F6N5OS2/c1-10(11-6-12(19(21,22)23)8-13(7-11)20(24,25)26)27-18(33)29-15-4-2-14(3-5-15)28-17(32)16-9-34-31-30-16/h2-10H,1H3,(H,28,32)(H2,27,29,33)

InChIKey

NYXVGOWSKXDLMN-UHFFFAOYSA-N

Compound name

N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]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]+	520.06948	205.9
[M+Na]+	542.05142	212.1
[M-H]-	518.05492	205.0
[M+NH4]+	537.09602	210.8
[M+K]+	558.02536	203.5
[M+H-H2O]+	502.05946	192.4
[M+HCOO]-	564.06040	208.8
[M+CH3COO]-	578.07605	242.8
[M+Na-2H]-	540.03687	204.4
[M]+	519.06165	199.8
[M]-	519.06275	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.06948

205.9

[M+Na]+

542.05142

212.1

[M-H]-

518.05492

205.0

[M+NH4]+

537.09602

210.8

[M+K]+

558.02536

203.5

[M+H-H2O]+

502.05946

192.4

[M+HCOO]-

564.06040

208.8

[M+CH3COO]-

578.07605

242.8

[M+Na-2H]-

540.03687

204.4

[M]+

519.06165

199.8

[M]-

519.06275

199.8

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]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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