PubChemLite - [1,1'-biphenyl]-3-carboxylic acid, 3',5'-difluoro-4-hydroxy-, [(2e)-3-(4-methylphenyl)-4-oxo-2-thiazolidinylidene]hydrazide (C23H17F2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=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/C23H17F2N3O3S/c1-13-2-5-18(6-3-13)28-21(30)12-32-23(28)27-26-22(31)19-10-14(4-7-20(19)29)15-8-16(24)11-17(25)9-15/h2-11,29H,12H2,1H3,(H,26,31)/b27-23+

InChIKey

DCQPCMBQBJVJHT-SLEBQGDGSA-N

Compound name

5-(3,5-difluorophenyl)-2-hydroxy-N-[(E)-[3-(4-methylphenyl)-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]+	454.10314	205.4
[M+Na]+	476.08508	213.5
[M-H]-	452.08858	215.1
[M+NH4]+	471.12968	214.4
[M+K]+	492.05902	206.0
[M+H-H2O]+	436.09312	193.9
[M+HCOO]-	498.09406	220.9
[M+CH3COO]-	512.10971	213.9
[M+Na-2H]-	474.07053	201.2
[M]+	453.09531	204.3
[M]-	453.09641	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.10314

205.4

[M+Na]+

476.08508

213.5

[M-H]-

452.08858

215.1

[M+NH4]+

471.12968

214.4

[M+K]+

492.05902

206.0

[M+H-H2O]+

436.09312

193.9

[M+HCOO]-

498.09406

220.9

[M+CH3COO]-

512.10971

213.9

[M+Na-2H]-

474.07053

201.2

[M]+

453.09531

204.3

[M]-

453.09641

204.3

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-methylphenyl)-4-oxo-2-thiazolidinylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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