PubChemLite - 623933-23-3 (C24H22BrN3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22BrN3O2S2/c1-4-15(2)28-23(29)21(32-24(28)31)13-17-14-27(18-8-6-5-7-9-18)26-22(17)16-10-11-20(30-3)19(25)12-16/h5-15H,4H2,1-3H3/b21-13-

InChIKey

NPWWPMABTZJLJB-BKUYFWCQSA-N

Compound name

(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-butan-2-yl-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]+	528.04098	201.7
[M+Na]+	550.02292	215.3
[M-H]-	526.02642	214.5
[M+NH4]+	545.06752	213.7
[M+K]+	565.99686	200.7
[M+H-H2O]+	510.03096	202.0
[M+HCOO]-	572.03190	209.9
[M+CH3COO]-	586.04755	213.1
[M+Na-2H]-	548.00837	195.9
[M]+	527.03315	224.6
[M]-	527.03425	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.04098

201.7

[M+Na]+

550.02292

215.3

[M-H]-

526.02642

214.5

[M+NH4]+

545.06752

213.7

[M+K]+

565.99686

200.7

[M+H-H2O]+

510.03096

202.0

[M+HCOO]-

572.03190

209.9

[M+CH3COO]-

586.04755

213.1

[M+Na-2H]-

548.00837

195.9

[M]+

527.03315

224.6

[M]-

527.03425

224.6

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

623933-23-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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