PubChemLite - 624724-15-8 (C24H21N3O5S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC(=O)O)C4=CC=CC=C4)OC

InChI

InChI=1S/C24H21N3O5S2/c1-31-18-9-8-15(12-19(18)32-2)22-16(14-27(25-22)17-6-4-3-5-7-17)13-20-23(30)26(24(33)34-20)11-10-21(28)29/h3-9,12-14H,10-11H2,1-2H3,(H,28,29)/b20-13-

InChIKey

CJLVTRGTQDAGEV-MOSHPQCFSA-N

Compound name

3-[(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic 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]+	496.09953	216.2
[M+Na]+	518.08147	224.9
[M-H]-	494.08497	225.1
[M+NH4]+	513.12607	223.3
[M+K]+	534.05541	217.6
[M+H-H2O]+	478.08951	208.9
[M+HCOO]-	540.09045	224.4
[M+CH3COO]-	554.10610	233.1
[M+Na-2H]-	516.06692	207.8
[M]+	495.09170	222.2
[M]-	495.09280	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09953

216.2

[M+Na]+

518.08147

224.9

[M-H]-

494.08497

225.1

[M+NH4]+

513.12607

223.3

[M+K]+

534.05541

217.6

[M+H-H2O]+

478.08951

208.9

[M+HCOO]-

540.09045

224.4

[M+CH3COO]-

554.10610

233.1

[M+Na-2H]-

516.06692

207.8

[M]+

495.09170

222.2

[M]-

495.09280

222.2

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

624724-15-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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