PubChemLite - Schembl6791239 (C24H17NO4S2)

Structural Information

Molecular Formula

SMILES

C1C2=CC=CC=C2C3=C1C=C(C=C3)C4=CC=C(O4)C=C5C(=O)N(C(=S)S5)CCC(=O)O

InChI

InChI=1S/C24H17NO4S2/c26-22(27)9-10-25-23(28)21(31-24(25)30)13-17-6-8-20(29-17)15-5-7-19-16(12-15)11-14-3-1-2-4-18(14)19/h1-8,12-13H,9-11H2,(H,26,27)

InChIKey

JFZRISHMENACBJ-UHFFFAOYSA-N

Compound name

3-[5-[[5-(9H-fluoren-2-yl)furan-2-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]+	448.06718	207.5
[M+Na]+	470.04912	218.0
[M-H]-	446.05262	218.6
[M+NH4]+	465.09372	222.4
[M+K]+	486.02306	212.3
[M+H-H2O]+	430.05716	205.1
[M+HCOO]-	492.05810	217.0
[M+CH3COO]-	506.07375	217.5
[M+Na-2H]-	468.03457	201.2
[M]+	447.05935	213.7
[M]-	447.06045	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.06718

207.5

[M+Na]+

470.04912

218.0

[M-H]-

446.05262

218.6

[M+NH4]+

465.09372

222.4

[M+K]+

486.02306

212.3

[M+H-H2O]+

430.05716

205.1

[M+HCOO]-

492.05810

217.0

[M+CH3COO]-

506.07375

217.5

[M+Na-2H]-

468.03457

201.2

[M]+

447.05935

213.7

[M]-

447.06045

213.7

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

Schembl6791239

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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