PubChemLite - 623935-93-3 (C27H28FN3OS2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C27H28FN3OS2/c1-2-3-4-5-6-10-17-30-26(32)24(34-27(30)33)18-21-19-31(23-11-8-7-9-12-23)29-25(21)20-13-15-22(28)16-14-20/h7-9,11-16,18-19H,2-6,10,17H2,1H3/b24-18-

InChIKey

HPHNOHVTSKDIIT-MOHJPFBDSA-N

Compound name

(5Z)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-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]+	494.17305	218.5
[M+Na]+	516.15499	227.7
[M-H]-	492.15849	226.3
[M+NH4]+	511.19959	227.0
[M+K]+	532.12893	217.2
[M+H-H2O]+	476.16303	208.9
[M+HCOO]-	538.16397	226.5
[M+CH3COO]-	552.17962	225.8
[M+Na-2H]-	514.14044	208.2
[M]+	493.16522	221.8
[M]-	493.16632	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.17305

218.5

[M+Na]+

516.15499

227.7

[M-H]-

492.15849

226.3

[M+NH4]+

511.19959

227.0

[M+K]+

532.12893

217.2

[M+H-H2O]+

476.16303

208.9

[M+HCOO]-

538.16397

226.5

[M+CH3COO]-

552.17962

225.8

[M+Na-2H]-

514.14044

208.2

[M]+

493.16522

221.8

[M]-

493.16632

221.8

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

623935-93-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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