PubChemLite - 623939-73-1 (C25H24FN3O2S2)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)C)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C25H24FN3O2S2/c1-3-31-13-7-12-28-24(30)22(33-25(28)32)15-19-16-29(20-8-5-4-6-9-20)27-23(19)18-11-10-17(2)21(26)14-18/h4-6,8-11,14-16H,3,7,12-13H2,1-2H3/b22-15-

InChIKey

XLSYRGJSLJATCR-JCMHNJIXSA-N

Compound name

(5Z)-3-(3-ethoxypropyl)-5-[[3-(3-fluoro-4-methylphenyl)-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]+	482.13668	214.5
[M+Na]+	504.11862	224.9
[M-H]-	480.12212	223.1
[M+NH4]+	499.16322	223.6
[M+K]+	520.09256	215.5
[M+H-H2O]+	464.12666	205.5
[M+HCOO]-	526.12760	223.2
[M+CH3COO]-	540.14325	222.6
[M+Na-2H]-	502.10407	204.7
[M]+	481.12885	218.9
[M]-	481.12995	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.13668

214.5

[M+Na]+

504.11862

224.9

[M-H]-

480.12212

223.1

[M+NH4]+

499.16322

223.6

[M+K]+

520.09256

215.5

[M+H-H2O]+

464.12666

205.5

[M+HCOO]-

526.12760

223.2

[M+CH3COO]-

540.14325

222.6

[M+Na-2H]-

502.10407

204.7

[M]+

481.12885

218.9

[M]-

481.12995

218.9

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

623939-73-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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