PubChemLite - 623939-85-5 (C26H26FN3OS2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26FN3OS2/c1-3-4-5-9-14-29-25(31)23(33-26(29)32)16-20-17-30(21-10-7-6-8-11-21)28-24(20)19-13-12-18(2)22(27)15-19/h6-8,10-13,15-17H,3-5,9,14H2,1-2H3/b23-16-

InChIKey

ZVDMHROESWWMOJ-KQWNVCNZSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-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]+	480.15743	215.0
[M+Na]+	502.13937	225.4
[M-H]-	478.14287	223.4
[M+NH4]+	497.18397	224.3
[M+K]+	518.11331	215.1
[M+H-H2O]+	462.14741	205.9
[M+HCOO]-	524.14835	223.2
[M+CH3COO]-	538.16400	223.0
[M+Na-2H]-	500.12482	204.5
[M]+	479.14960	218.5
[M]-	479.15070	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.15743

215.0

[M+Na]+

502.13937

225.4

[M-H]-

478.14287

223.4

[M+NH4]+

497.18397

224.3

[M+K]+

518.11331

215.1

[M+H-H2O]+

462.14741

205.9

[M+HCOO]-

524.14835

223.2

[M+CH3COO]-

538.16400

223.0

[M+Na-2H]-

500.12482

204.5

[M]+

479.14960

218.5

[M]-

479.15070

218.5

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

623939-85-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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