PubChemLite - 623933-24-4 (C31H29N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)C)C5=CC=CC=C5)C

InChI

InChI=1S/C31H29N3O2S2/c1-4-16-36-27-15-14-24(17-22(27)3)29-25(20-34(32-29)26-8-6-5-7-9-26)18-28-30(35)33(31(37)38-28)19-23-12-10-21(2)11-13-23/h5-15,17-18,20H,4,16,19H2,1-3H3/b28-18-

InChIKey

CHRXNHVQOZYVCF-VEILYXNESA-N

Compound name

(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	540.17738	232.8
[M+Na]+	562.15932	242.7
[M-H]-	538.16282	245.6
[M+NH4]+	557.20392	239.2
[M+K]+	578.13326	232.4
[M+H-H2O]+	522.16736	223.7
[M+HCOO]-	584.16830	241.9
[M+CH3COO]-	598.18395	240.1
[M+Na-2H]-	560.14477	222.4
[M]+	539.16955	237.7
[M]-	539.17065	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.17738

232.8

[M+Na]+

562.15932

242.7

[M-H]-

538.16282

245.6

[M+NH4]+

557.20392

239.2

[M+K]+

578.13326

232.4

[M+H-H2O]+

522.16736

223.7

[M+HCOO]-

584.16830

241.9

[M+CH3COO]-

598.18395

240.1

[M+Na-2H]-

560.14477

222.4

[M]+

539.16955

237.7

[M]-

539.17065

237.7

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

623933-24-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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