PubChemLite - 4-{4-[(e)-(3-isobutyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1-phenyl-1h-pyrazol-3-yl}-n,n-dimethylbenzenesulfonamide (C25H26N4O3S3)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C(=O)/C(=C\C2=CN(N=C2C3=CC=C(C=C3)S(=O)(=O)N(C)C)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C25H26N4O3S3/c1-17(2)15-28-24(30)22(34-25(28)33)14-19-16-29(20-8-6-5-7-9-20)26-23(19)18-10-12-21(13-11-18)35(31,32)27(3)4/h5-14,16-17H,15H2,1-4H3/b22-14+

InChIKey

ZMEOQWYDWNDCNH-HYARGMPZSA-N

Compound name

N,N-dimethyl-4-[4-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

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]+	527.12398	225.8
[M+Na]+	549.10592	234.2
[M-H]-	525.10942	235.8
[M+NH4]+	544.15052	232.9
[M+K]+	565.07986	225.9
[M+H-H2O]+	509.11396	219.2
[M+HCOO]-	571.11490	229.5
[M+CH3COO]-	585.13055	243.8
[M+Na-2H]-	547.09137	219.5
[M]+	526.11615	229.8
[M]-	526.11725	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.12398

225.8

[M+Na]+

549.10592

234.2

[M-H]-

525.10942

235.8

[M+NH4]+

544.15052

232.9

[M+K]+

565.07986

225.9

[M+H-H2O]+

509.11396

219.2

[M+HCOO]-

571.11490

229.5

[M+CH3COO]-

585.13055

243.8

[M+Na-2H]-

547.09137

219.5

[M]+

526.11615

229.8

[M]-

526.11725

229.8

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

4-{4-[(e)-(3-isobutyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1-phenyl-1h-pyrazol-3-yl}-n,n-dimethylbenzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe