PubChemLite - 623940-37-4 (C25H23N3OS2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C(=O)/C(=C/C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C25H23N3OS2/c29-24-22(31-25(30)28(24)21-14-8-3-9-15-21)16-19-17-27(20-12-6-2-7-13-20)26-23(19)18-10-4-1-5-11-18/h1-2,4-7,10-13,16-17,21H,3,8-9,14-15H2/b22-16-

InChIKey

FSFSDDYRURYRBM-JWGURIENSA-N

Compound name

(5Z)-3-cyclohexyl-5-[(1,3-diphenylpyrazol-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]+	446.13555	207.1
[M+Na]+	468.11749	215.1
[M-H]-	444.12099	218.7
[M+NH4]+	463.16209	216.6
[M+K]+	484.09143	206.0
[M+H-H2O]+	428.12553	198.4
[M+HCOO]-	490.12647	214.3
[M+CH3COO]-	504.14212	214.9
[M+Na-2H]-	466.10294	198.2
[M]+	445.12772	204.0
[M]-	445.12882	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.13555

207.1

[M+Na]+

468.11749

215.1

[M-H]-

444.12099

218.7

[M+NH4]+

463.16209

216.6

[M+K]+

484.09143

206.0

[M+H-H2O]+

428.12553

198.4

[M+HCOO]-

490.12647

214.3

[M+CH3COO]-

504.14212

214.9

[M+Na-2H]-

466.10294

198.2

[M]+

445.12772

204.0

[M]-

445.12882

204.0

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

623940-37-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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