PubChemLite - (5z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(s)-(4-fluorophenyl)-(2h-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one (C18H15FN6O2S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(O1)/C=C\2/C(=O)NC(=N[C@@H](C3=CC=C(C=C3)F)C4=NNN=N4)S2

InChI

InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1

InChIKey

BKZOQCGDCHOGOQ-MZLJFPOFSA-N

Compound name

(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]imino-1,3-thiazolidin-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]+	399.10341	189.0
[M+Na]+	421.08535	199.0
[M-H]-	397.08885	196.3
[M+NH4]+	416.12995	197.3
[M+K]+	437.05929	193.0
[M+H-H2O]+	381.09339	179.7
[M+HCOO]-	443.09433	202.6
[M+CH3COO]-	457.10998	198.3
[M+Na-2H]-	419.07080	183.2
[M]+	398.09558	189.9
[M]-	398.09668	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.10341

189.0

[M+Na]+

421.08535

199.0

[M-H]-

397.08885

196.3

[M+NH4]+

416.12995

197.3

[M+K]+

437.05929

193.0

[M+H-H2O]+

381.09339

179.7

[M+HCOO]-

443.09433

202.6

[M+CH3COO]-

457.10998

198.3

[M+Na-2H]-

419.07080

183.2

[M]+

398.09558

189.9

[M]-

398.09668

189.9

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

(5z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(s)-(4-fluorophenyl)-(2h-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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