PubChemLite - 623939-93-5 (C28H30FN3OS2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)C)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C28H30FN3OS2/c1-4-6-10-20(5-2)17-31-27(33)25(35-28(31)34)16-22-18-32(23-11-8-7-9-12-23)30-26(22)21-14-13-19(3)24(29)15-21/h7-9,11-16,18,20H,4-6,10,17H2,1-3H3/b25-16-

InChIKey

QVCFOVCSIKGCQD-XYGWBWBKSA-N

Compound name

(5Z)-3-(2-ethylhexyl)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-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]+	508.18871	222.3
[M+Na]+	530.17065	231.3
[M-H]-	506.17415	230.5
[M+NH4]+	525.21525	230.4
[M+K]+	546.14459	221.3
[M+H-H2O]+	490.17869	213.2
[M+HCOO]-	552.17963	228.8
[M+CH3COO]-	566.19528	229.4
[M+Na-2H]-	528.15610	210.4
[M]+	507.18088	226.0
[M]-	507.18198	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.18871

222.3

[M+Na]+

530.17065

231.3

[M-H]-

506.17415

230.5

[M+NH4]+

525.21525

230.4

[M+K]+

546.14459

221.3

[M+H-H2O]+

490.17869

213.2

[M+HCOO]-

552.17963

228.8

[M+CH3COO]-

566.19528

229.4

[M+Na-2H]-

528.15610

210.4

[M]+

507.18088

226.0

[M]-

507.18198

226.0

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

623939-93-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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