PubChemLite - 5-((e)-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl}methylidene)-2-morpholino-1,3-thiazol-4(5h)-one (C20H15ClF3N3O2S)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=NC(=O)/C(=C\C3=CC=C(C=C3)C4=C(C=C(C=N4)C(F)(F)F)Cl)/S2

InChI

InChI=1S/C20H15ClF3N3O2S/c21-15-10-14(20(22,23)24)11-25-17(15)13-3-1-12(2-4-13)9-16-18(28)26-19(30-16)27-5-7-29-8-6-27/h1-4,9-11H,5-8H2/b16-9+

InChIKey

JFSANVLFQAQBQF-CXUHLZMHSA-N

Compound name

(5E)-5-[[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

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]+	454.05983	203.6
[M+Na]+	476.04177	213.1
[M-H]-	452.04527	209.3
[M+NH4]+	471.08637	210.2
[M+K]+	492.01571	205.3
[M+H-H2O]+	436.04981	191.2
[M+HCOO]-	498.05075	205.6
[M+CH3COO]-	512.06640	210.9
[M+Na-2H]-	474.02722	199.2
[M]+	453.05200	201.1
[M]-	453.05310	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.05983

203.6

[M+Na]+

476.04177

213.1

[M-H]-

452.04527

209.3

[M+NH4]+

471.08637

210.2

[M+K]+

492.01571

205.3

[M+H-H2O]+

436.04981

191.2

[M+HCOO]-

498.05075

205.6

[M+CH3COO]-

512.06640

210.9

[M+Na-2H]-

474.02722

199.2

[M]+

453.05200

201.1

[M]-

453.05310

201.1

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

5-((e)-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl}methylidene)-2-morpholino-1,3-thiazol-4(5h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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