PubChemLite - 624724-00-1 (C26H26ClN3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26ClN3O2S2/c1-3-4-5-9-14-29-25(31)23(34-26(29)33)16-19-17-30(20-10-7-6-8-11-20)28-24(19)18-12-13-22(32-2)21(27)15-18/h6-8,10-13,15-17H,3-5,9,14H2,1-2H3/b23-16-

InChIKey

LOKSTAZYHKVJOJ-KQWNVCNZSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-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]+	512.12278	223.8
[M+Na]+	534.10472	234.1
[M-H]-	510.10822	233.6
[M+NH4]+	529.14932	232.6
[M+K]+	550.07866	224.2
[M+H-H2O]+	494.11276	215.8
[M+HCOO]-	556.11370	228.6
[M+CH3COO]-	570.12935	231.6
[M+Na-2H]-	532.09017	213.6
[M]+	511.11495	231.2
[M]-	511.11605	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.12278

223.8

[M+Na]+

534.10472

234.1

[M-H]-

510.10822

233.6

[M+NH4]+

529.14932

232.6

[M+K]+

550.07866

224.2

[M+H-H2O]+

494.11276

215.8

[M+HCOO]-

556.11370

228.6

[M+CH3COO]-

570.12935

231.6

[M+Na-2H]-

532.09017

213.6

[M]+

511.11495

231.2

[M]-

511.11605

231.2

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

624724-00-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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