PubChemLite - [1,1'-biphenyl]-3-carboxylic acid, 3',5'-difluoro-4-hydroxy-, [(2e)-3-(4-methoxyphenyl)-4-oxo-2-thiazolidinylidene]hydrazide (C23H17F2N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N\2C(=O)CS/C2=N/NC(=O)C3=C(C=CC(=C3)C4=CC(=CC(=C4)F)F)O

InChI

InChI=1S/C23H17F2N3O4S/c1-32-18-5-3-17(4-6-18)28-21(30)12-33-23(28)27-26-22(31)19-10-13(2-7-20(19)29)14-8-15(24)11-16(25)9-14/h2-11,29H,12H2,1H3,(H,26,31)/b27-23+

InChIKey

AJEWYMONKGZSCS-SLEBQGDGSA-N

Compound name

5-(3,5-difluorophenyl)-2-hydroxy-N-[(E)-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide

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]+	470.09808	208.0
[M+Na]+	492.08002	215.7
[M-H]-	468.08352	217.7
[M+NH4]+	487.12462	216.2
[M+K]+	508.05396	209.0
[M+H-H2O]+	452.08806	196.4
[M+HCOO]-	514.08900	223.7
[M+CH3COO]-	528.10465	237.2
[M+Na-2H]-	490.06547	204.2
[M]+	469.09025	208.3
[M]-	469.09135	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.09808

208.0

[M+Na]+

492.08002

215.7

[M-H]-

468.08352

217.7

[M+NH4]+

487.12462

216.2

[M+K]+

508.05396

209.0

[M+H-H2O]+

452.08806

196.4

[M+HCOO]-

514.08900

223.7

[M+CH3COO]-

528.10465

237.2

[M+Na-2H]-

490.06547

204.2

[M]+

469.09025

208.3

[M]-

469.09135

208.3

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

[1,1'-biphenyl]-3-carboxylic acid, 3',5'-difluoro-4-hydroxy-, [(2e)-3-(4-methoxyphenyl)-4-oxo-2-thiazolidinylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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