PubChemLite - 623939-98-0 (C28H30FN3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H30FN3O2S2/c1-3-5-6-10-15-31-27(33)25(36-28(31)35)18-21-19-32(22-11-8-7-9-12-22)30-26(21)20-13-14-24(23(29)17-20)34-16-4-2/h7-9,11-14,17-19H,3-6,10,15-16H2,1-2H3/b25-18-

InChIKey

YSPCTUGLHOKYIT-BWAHOGKJSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-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]+	524.18361	225.9
[M+Na]+	546.16555	234.9
[M-H]-	522.16905	233.9
[M+NH4]+	541.21015	233.2
[M+K]+	562.13949	224.9
[M+H-H2O]+	506.17359	216.4
[M+HCOO]-	568.17453	233.6
[M+CH3COO]-	582.19018	232.8
[M+Na-2H]-	544.15100	215.0
[M]+	523.17578	231.2
[M]-	523.17688	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.18361

225.9

[M+Na]+

546.16555

234.9

[M-H]-

522.16905

233.9

[M+NH4]+

541.21015

233.2

[M+K]+

562.13949

224.9

[M+H-H2O]+

506.17359

216.4

[M+HCOO]-

568.17453

233.6

[M+CH3COO]-

582.19018

232.8

[M+Na-2H]-

544.15100

215.0

[M]+

523.17578

231.2

[M]-

523.17688

231.2

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

623939-98-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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