PubChemLite - N-(5-{[({1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl}-amino)carbothioyl]amino}-2-pyridinyl)-1,3-thiazole-4-carboxamide (C19H15F4N5OS2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H15F4N5OS2/c1-10(11-4-12(19(21,22)23)6-13(20)5-11)26-18(30)27-14-2-3-16(24-7-14)28-17(29)15-8-31-9-25-15/h2-10H,1H3,(H,24,28,29)(H2,26,27,30)

InChIKey

PLHCYUHARLXGFP-UHFFFAOYSA-N

Compound name

N-[5-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylcarbamothioylamino]pyridin-2-yl]-1,3-thiazole-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]+	470.07271	197.6
[M+Na]+	492.05465	204.1
[M-H]-	468.05815	199.5
[M+NH4]+	487.09925	204.6
[M+K]+	508.02859	195.8
[M+H-H2O]+	452.06269	185.6
[M+HCOO]-	514.06363	204.4
[M+CH3COO]-	528.07928	235.1
[M+Na-2H]-	490.04010	196.2
[M]+	469.06488	194.0
[M]-	469.06598	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.07271

197.6

[M+Na]+

492.05465

204.1

[M-H]-

468.05815

199.5

[M+NH4]+

487.09925

204.6

[M+K]+

508.02859

195.8

[M+H-H2O]+

452.06269

185.6

[M+HCOO]-

514.06363

204.4

[M+CH3COO]-

528.07928

235.1

[M+Na-2H]-

490.04010

196.2

[M]+

469.06488

194.0

[M]-

469.06598

194.0

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

N-(5-{[({1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl}-amino)carbothioyl]amino}-2-pyridinyl)-1,3-thiazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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