PubChemLite - 5-((3-(4-bromophenyl)-1-phenyl-1h-pyrazol-4-yl)methylene)-3-hexyl-2-thioxothiazolidin-4-one (C25H24BrN3OS2)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Br)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C25H24BrN3OS2/c1-2-3-4-8-15-28-24(30)22(32-25(28)31)16-19-17-29(21-9-6-5-7-10-21)27-23(19)18-11-13-20(26)14-12-18/h5-7,9-14,16-17H,2-4,8,15H2,1H3/b22-16-

InChIKey

PMFRXAUJUCGYKD-JWGURIENSA-N

Compound name

(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-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]+	526.06172	202.8
[M+Na]+	548.04366	216.3
[M-H]-	524.04716	215.0
[M+NH4]+	543.08826	214.9
[M+K]+	564.01760	200.4
[M+H-H2O]+	508.05170	202.6
[M+HCOO]-	570.05264	211.7
[M+CH3COO]-	584.06829	213.9
[M+Na-2H]-	546.02911	197.5
[M]+	525.05389	224.9
[M]-	525.05499	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.06172

202.8

[M+Na]+

548.04366

216.3

[M-H]-

524.04716

215.0

[M+NH4]+

543.08826

214.9

[M+K]+

564.01760

200.4

[M+H-H2O]+

508.05170

202.6

[M+HCOO]-

570.05264

211.7

[M+CH3COO]-

584.06829

213.9

[M+Na-2H]-

546.02911

197.5

[M]+

525.05389

224.9

[M]-

525.05499

224.9

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

5-((3-(4-bromophenyl)-1-phenyl-1h-pyrazol-4-yl)methylene)-3-hexyl-2-thioxothiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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