PubChemLite - Nsc-640566 (C28H20ClN3OS)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)/C=C/C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H20ClN3OS/c1-19-27(26(33)17-14-20-12-15-23(29)16-13-20)34-28(30-19)32-25(22-10-6-3-7-11-22)18-24(31-32)21-8-4-2-5-9-21/h2-18H,1H3/b17-14+

InChIKey

CDTBUKVBQVDVBD-SAPNQHFASA-N

Compound name

(E)-3-(4-chlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-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]+	482.10884	218.4
[M+Na]+	504.09078	229.7
[M-H]-	480.09428	232.0
[M+NH4]+	499.13538	226.8
[M+K]+	520.06472	219.5
[M+H-H2O]+	464.09882	207.6
[M+HCOO]-	526.09976	231.1
[M+CH3COO]-	540.11541	227.6
[M+Na-2H]-	502.07623	212.9
[M]+	481.10101	224.9
[M]-	481.10211	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.10884

218.4

[M+Na]+

504.09078

229.7

[M-H]-

480.09428

232.0

[M+NH4]+

499.13538

226.8

[M+K]+

520.06472

219.5

[M+H-H2O]+

464.09882

207.6

[M+HCOO]-

526.09976

231.1

[M+CH3COO]-

540.11541

227.6

[M+Na-2H]-

502.07623

212.9

[M]+

481.10101

224.9

[M]-

481.10211

224.9

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

Nsc-640566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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