PubChemLite - (2s)-({(5z)-5-[(5-ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid (C18H15FN2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1

InChIKey

RNEACARJKXYVND-MZLJFPOFSA-N

Compound name

(2S)-2-[[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(4-fluorophenyl)acetic acid

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]+	375.08095	186.9
[M+Na]+	397.06289	193.8
[M-H]-	373.06639	194.3
[M+NH4]+	392.10749	199.3
[M+K]+	413.03683	189.3
[M+H-H2O]+	357.07093	179.6
[M+HCOO]-	419.07187	201.1
[M+CH3COO]-	433.08752	212.7
[M+Na-2H]-	395.04834	181.4
[M]+	374.07312	187.0
[M]-	374.07422	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.08095

186.9

[M+Na]+

397.06289

193.8

[M-H]-

373.06639

194.3

[M+NH4]+

392.10749

199.3

[M+K]+

413.03683

189.3

[M+H-H2O]+

357.07093

179.6

[M+HCOO]-

419.07187

201.1

[M+CH3COO]-

433.08752

212.7

[M+Na-2H]-

395.04834

181.4

[M]+

374.07312

187.0

[M]-

374.07422

187.0

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

(2s)-({(5z)-5-[(5-ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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