PubChemLite - 623939-78-6 (C26H26FN3O3S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCOC)C4=CC=CC=C4)F

InChI

InChI=1S/C26H26FN3O3S2/c1-3-13-33-22-11-10-18(15-21(22)27)24-19(17-30(28-24)20-8-5-4-6-9-20)16-23-25(31)29(26(34)35-23)12-7-14-32-2/h4-6,8-11,15-17H,3,7,12-14H2,1-2H3/b23-16-

InChIKey

WQQZSCNOCCYLQY-KQWNVCNZSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-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]+	512.14723	221.3
[M+Na]+	534.12917	230.8
[M-H]-	510.13267	229.7
[M+NH4]+	529.17377	229.0
[M+K]+	550.10311	221.9
[M+H-H2O]+	494.13721	212.1
[M+HCOO]-	556.13815	229.9
[M+CH3COO]-	570.15380	228.8
[M+Na-2H]-	532.11462	211.6
[M]+	511.13940	227.3
[M]-	511.14050	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.14723

221.3

[M+Na]+

534.12917

230.8

[M-H]-

510.13267

229.7

[M+NH4]+

529.17377

229.0

[M+K]+

550.10311

221.9

[M+H-H2O]+

494.13721

212.1

[M+HCOO]-

556.13815

229.9

[M+CH3COO]-

570.15380

228.8

[M+Na-2H]-

532.11462

211.6

[M]+

511.13940

227.3

[M]-

511.14050

227.3

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

623939-78-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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