PubChemLite - 2-chloro-5-(5-{(z)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid (C23H16ClNO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S

InChI

InChI=1S/C23H16ClNO4S2/c24-18-8-6-15(12-17(18)22(27)28)19-9-7-16(29-19)13-20-21(26)25(23(30)31-20)11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,27,28)/b20-13-

InChIKey

NWSIRTZGRAGTPQ-MOSHPQCFSA-N

Compound name

2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic 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]+	470.02822	211.6
[M+Na]+	492.01016	221.5
[M-H]-	468.01366	223.7
[M+NH4]+	487.05476	222.2
[M+K]+	507.98410	213.9
[M+H-H2O]+	452.01820	206.5
[M+HCOO]-	514.01914	217.3
[M+CH3COO]-	528.03479	220.7
[M+Na-2H]-	489.99561	203.8
[M]+	469.02039	217.4
[M]-	469.02149	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.02822

211.6

[M+Na]+

492.01016

221.5

[M-H]-

468.01366

223.7

[M+NH4]+

487.05476

222.2

[M+K]+

507.98410

213.9

[M+H-H2O]+

452.01820

206.5

[M+HCOO]-

514.01914

217.3

[M+CH3COO]-

528.03479

220.7

[M+Na-2H]-

489.99561

203.8

[M]+

469.02039

217.4

[M]-

469.02149

217.4

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

2-chloro-5-(5-{(z)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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