PubChemLite - N-[5-[1-[4-chloro-3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridyl]thiazole-4-carboxamide (C19H15ClF3N5OS2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H15ClF3N5OS2/c1-10(11-2-4-14(20)13(6-11)19(21,22)23)26-18(30)27-12-3-5-16(24-7-12)28-17(29)15-8-31-9-25-15/h2-10H,1H3,(H,24,28,29)(H2,26,27,30)

InChIKey

LZUMFVXLHBGPCU-UHFFFAOYSA-N

Compound name

N-[5-[1-[4-chloro-3-(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]+	486.04314	200.7
[M+Na]+	508.02508	207.6
[M-H]-	484.02858	204.1
[M+NH4]+	503.06968	208.1
[M+K]+	523.99902	198.7
[M+H-H2O]+	468.03312	190.4
[M+HCOO]-	530.03406	204.2
[M+CH3COO]-	544.04971	235.8
[M+Na-2H]-	506.01053	199.5
[M]+	485.03531	200.4
[M]-	485.03641	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.04314

200.7

[M+Na]+

508.02508

207.6

[M-H]-

484.02858

204.1

[M+NH4]+

503.06968

208.1

[M+K]+

523.99902

198.7

[M+H-H2O]+

468.03312

190.4

[M+HCOO]-

530.03406

204.2

[M+CH3COO]-

544.04971

235.8

[M+Na-2H]-

506.01053

199.5

[M]+

485.03531

200.4

[M]-

485.03641

200.4

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

N-[5-[1-[4-chloro-3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridyl]thiazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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