PubChemLite - 623933-02-8 (C24H23N3O2S2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C24H23N3O2S2/c1-4-16(2)27-23(28)21(31-24(27)30)14-18-15-26(19-8-6-5-7-9-19)25-22(18)17-10-12-20(29-3)13-11-17/h5-16H,4H2,1-3H3/b21-14-

InChIKey

IEMQXEAZDGYPHV-STZFKDTASA-N

Compound name

(5Z)-3-butan-2-yl-5-[[3-(4-methoxyphenyl)-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]+	450.13045	208.1
[M+Na]+	472.11239	217.8
[M-H]-	448.11589	218.1
[M+NH4]+	467.15699	218.2
[M+K]+	488.08633	209.7
[M+H-H2O]+	432.12043	200.3
[M+HCOO]-	494.12137	217.2
[M+CH3COO]-	508.13702	216.9
[M+Na-2H]-	470.09784	199.1
[M]+	449.12262	212.2
[M]-	449.12372	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.13045

208.1

[M+Na]+

472.11239

217.8

[M-H]-

448.11589

218.1

[M+NH4]+

467.15699

218.2

[M+K]+

488.08633

209.7

[M+H-H2O]+

432.12043

200.3

[M+HCOO]-

494.12137

217.2

[M+CH3COO]-

508.13702

216.9

[M+Na-2H]-

470.09784

199.1

[M]+

449.12262

212.2

[M]-

449.12372

212.2

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

623933-02-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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