PubChemLite - 623934-94-1 (C24H21N3O5S3)

Structural Information

Molecular Formula

SMILES

CC1CC2=C(O1)C=CC(=C2)C3=NN(C=C3/C=C\4/C(=O)N(C(=S)S4)CCS(=O)(=O)O)C5=CC=CC=C5

InChI

InChI=1S/C24H21N3O5S3/c1-15-11-17-12-16(7-8-20(17)32-15)22-18(14-27(25-22)19-5-3-2-4-6-19)13-21-23(28)26(24(33)34-21)9-10-35(29,30)31/h2-8,12-15H,9-11H2,1H3,(H,29,30,31)/b21-13-

InChIKey

PCLJWEZUOYANNR-BKUYFWCQSA-N

Compound name

2-[(5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic 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]+	528.07161	224.6
[M+Na]+	550.05355	235.5
[M-H]-	526.05705	234.8
[M+NH4]+	545.09815	232.9
[M+K]+	566.02749	229.0
[M+H-H2O]+	510.06159	222.6
[M+HCOO]-	572.06253	227.3
[M+CH3COO]-	586.07818	232.2
[M+Na-2H]-	548.03900	218.6
[M]+	527.06378	229.8
[M]-	527.06488	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.07161

224.6

[M+Na]+

550.05355

235.5

[M-H]-

526.05705

234.8

[M+NH4]+

545.09815

232.9

[M+K]+

566.02749

229.0

[M+H-H2O]+

510.06159

222.6

[M+HCOO]-

572.06253

227.3

[M+CH3COO]-

586.07818

232.2

[M+Na-2H]-

548.03900

218.6

[M]+

527.06378

229.8

[M]-

527.06488

229.8

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

623934-94-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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