PubChemLite - N-(5-{[({(1s)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-amino)carbonyl]amino}-2-pyridinyl)-1,3-thiazole-4-carboxamide (C20H15F6N5O2S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=O)NC2=CN=C(C=C2)NC(=O)C3=CSC=N3

InChI

InChI=1S/C20H15F6N5O2S/c1-10(11-4-12(19(21,22)23)6-13(5-11)20(24,25)26)29-18(33)30-14-2-3-16(27-7-14)31-17(32)15-8-34-9-28-15/h2-10H,1H3,(H,27,31,32)(H2,29,30,33)/t10-/m0/s1

InChIKey

SVWDZFQEIDBIEQ-JTQLQIEISA-N

Compound name

N-[5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamoylamino]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]+	504.09233	206.0
[M+Na]+	526.07427	212.0
[M-H]-	502.07777	206.0
[M+NH4]+	521.11887	211.1
[M+K]+	542.04821	205.5
[M+H-H2O]+	486.08231	191.8
[M+HCOO]-	548.08325	214.3
[M+CH3COO]-	562.09890	241.5
[M+Na-2H]-	524.05972	205.1
[M]+	503.08450	199.9
[M]-	503.08560	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.09233

206.0

[M+Na]+

526.07427

212.0

[M-H]-

502.07777

206.0

[M+NH4]+

521.11887

211.1

[M+K]+

542.04821

205.5

[M+H-H2O]+

486.08231

191.8

[M+HCOO]-

548.08325

214.3

[M+CH3COO]-

562.09890

241.5

[M+Na-2H]-

524.05972

205.1

[M]+

503.08450

199.9

[M]-

503.08560

199.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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