PubChemLite - 624723-08-6 (C32H31N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)C4=CC=CC=C4)C5=CC=CC=C5)OCC(C)C

InChI

InChI=1S/C32H31N3O2S2/c1-21(2)20-37-28-16-15-25(17-22(28)3)30-26(19-34(33-30)27-13-9-6-10-14-27)18-29-31(36)35(32(38)39-29)23(4)24-11-7-5-8-12-24/h5-19,21,23H,20H2,1-4H3/b29-18-

InChIKey

JTMREEQSGJQZNP-MIXAMLLLSA-N

Compound name

(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-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]+	554.19308	234.7
[M+Na]+	576.17502	242.4
[M-H]-	552.17852	247.1
[M+NH4]+	571.21962	240.1
[M+K]+	592.14896	233.2
[M+H-H2O]+	536.18306	225.8
[M+HCOO]-	598.18400	241.5
[M+CH3COO]-	612.19965	241.1
[M+Na-2H]-	574.16047	223.3
[M]+	553.18525	238.6
[M]-	553.18635	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.19308

234.7

[M+Na]+

576.17502

242.4

[M-H]-

552.17852

247.1

[M+NH4]+

571.21962

240.1

[M+K]+

592.14896

233.2

[M+H-H2O]+

536.18306

225.8

[M+HCOO]-

598.18400

241.5

[M+CH3COO]-

612.19965

241.1

[M+Na-2H]-

574.16047

223.3

[M]+

553.18525

238.6

[M]-

553.18635

238.6

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

624723-08-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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