PubChemLite - 623939-80-0 (C28H30FN3OS2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H30FN3OS2/c1-3-4-5-6-7-11-16-31-27(33)25(35-28(31)34)18-22-19-32(23-12-9-8-10-13-23)30-26(22)21-15-14-20(2)24(29)17-21/h8-10,12-15,17-19H,3-7,11,16H2,1-2H3/b25-18-

InChIKey

INETUQVUNOIXAD-BWAHOGKJSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-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]+	508.18871	222.6
[M+Na]+	530.17065	232.1
[M-H]-	506.17415	230.6
[M+NH4]+	525.21525	230.8
[M+K]+	546.14459	221.4
[M+H-H2O]+	490.17869	213.2
[M+HCOO]-	552.17963	230.2
[M+CH3COO]-	566.19528	229.8
[M+Na-2H]-	528.15610	211.3
[M]+	507.18088	226.7
[M]-	507.18198	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.18871

222.6

[M+Na]+

530.17065

232.1

[M-H]-

506.17415

230.6

[M+NH4]+

525.21525

230.8

[M+K]+

546.14459

221.4

[M+H-H2O]+

490.17869

213.2

[M+HCOO]-

552.17963

230.2

[M+CH3COO]-

566.19528

229.8

[M+Na-2H]-

528.15610

211.3

[M]+

507.18088

226.7

[M]-

507.18198

226.7

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

623939-80-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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