PubChemLite - 618077-52-4 (C22H21NO5S2)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=C(C=C1)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O

InChI

InChI=1S/C22H21NO5S2/c1-14(24)15-6-8-16(9-7-15)18-11-10-17(28-18)13-19-21(27)23(22(29)30-19)12-4-2-3-5-20(25)26/h6-11,13H,2-5,12H2,1H3,(H,25,26)/b19-13-

InChIKey

BRVCYZULQYMKEL-UYRXBGFRSA-N

Compound name

6-[(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic 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]+	444.09340	206.4
[M+Na]+	466.07534	213.3
[M-H]-	442.07884	214.4
[M+NH4]+	461.11994	216.9
[M+K]+	482.04928	207.6
[M+H-H2O]+	426.08338	201.0
[M+HCOO]-	488.08432	214.6
[M+CH3COO]-	502.09997	223.9
[M+Na-2H]-	464.06079	197.8
[M]+	443.08557	211.8
[M]-	443.08667	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.09340

206.4

[M+Na]+

466.07534

213.3

[M-H]-

442.07884

214.4

[M+NH4]+

461.11994

216.9

[M+K]+

482.04928

207.6

[M+H-H2O]+

426.08338

201.0

[M+HCOO]-

488.08432

214.6

[M+CH3COO]-

502.09997

223.9

[M+Na-2H]-

464.06079

197.8

[M]+

443.08557

211.8

[M]-

443.08667

211.8

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

618077-52-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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