PubChemLite - 623936-24-3 (C26H24FN3O4S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O)C4=CC=CC=C4)F

InChI

InChI=1S/C26H24FN3O4S2/c1-2-13-34-21-11-10-17(14-20(21)27)24-18(16-30(28-24)19-7-4-3-5-8-19)15-22-25(33)29(26(35)36-22)12-6-9-23(31)32/h3-5,7-8,10-11,14-16H,2,6,9,12-13H2,1H3,(H,31,32)/b22-15-

InChIKey

SGRKVYBCUWBCFL-JCMHNJIXSA-N

Compound name

4-[(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic 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]+	526.12648	223.0
[M+Na]+	548.10842	231.3
[M-H]-	524.11192	230.1
[M+NH4]+	543.15302	229.0
[M+K]+	564.08236	222.4
[M+H-H2O]+	508.11646	214.5
[M+HCOO]-	570.11740	229.4
[M+CH3COO]-	584.13305	239.0
[M+Na-2H]-	546.09387	212.9
[M]+	525.11865	227.5
[M]-	525.11975	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.12648

223.0

[M+Na]+

548.10842

231.3

[M-H]-

524.11192

230.1

[M+NH4]+

543.15302

229.0

[M+K]+

564.08236

222.4

[M+H-H2O]+

508.11646

214.5

[M+HCOO]-

570.11740

229.4

[M+CH3COO]-

584.13305

239.0

[M+Na-2H]-

546.09387

212.9

[M]+

525.11865

227.5

[M]-

525.11975

227.5

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

623936-24-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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