PubChemLite - 623939-74-2 (C27H28FN3OS2)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)C)F)C4=CC=CC=C4)/SC1=S

InChI

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

InChIKey

MPZZUFNQTOZOGG-ULJHMMPZSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-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	218.8
[M+Na]+	516.15499	228.7
[M-H]-	492.15849	227.0
[M+NH4]+	511.19959	227.6
[M+K]+	532.12893	218.3
[M+H-H2O]+	476.16303	209.6
[M+HCOO]-	538.16397	226.7
[M+CH3COO]-	552.17962	226.4
[M+Na-2H]-	514.14044	207.9
[M]+	493.16522	222.6
[M]-	493.16632	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.17305

218.8

[M+Na]+

516.15499

228.7

[M-H]-

492.15849

227.0

[M+NH4]+

511.19959

227.6

[M+K]+

532.12893

218.3

[M+H-H2O]+

476.16303

209.6

[M+HCOO]-

538.16397

226.7

[M+CH3COO]-

552.17962

226.4

[M+Na-2H]-

514.14044

207.9

[M]+

493.16522

222.6

[M]-

493.16632

222.6

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

623939-74-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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