PubChemLite - Nsc640564 (C30H25N3O3S)

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)OC)OC

InChI

InChI=1S/C30H25N3O3S/c1-20-29(26(34)16-14-21-15-17-27(35-2)28(18-21)36-3)37-30(31-20)33-25(23-12-8-5-9-13-23)19-24(32-33)22-10-6-4-7-11-22/h4-19H,1-3H3/b16-14+

InChIKey

WIXMESWBYYKHRP-JQIJEIRASA-N

Compound name

(E)-3-(3,4-dimethoxyphenyl)-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]+	508.16893	225.4
[M+Na]+	530.15087	235.1
[M-H]-	506.15437	239.3
[M+NH4]+	525.19547	231.7
[M+K]+	546.12481	227.1
[M+H-H2O]+	490.15891	214.3
[M+HCOO]-	552.15985	242.3
[M+CH3COO]-	566.17550	234.1
[M+Na-2H]-	528.13632	219.3
[M]+	507.16110	233.1
[M]-	507.16220	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.16893

225.4

[M+Na]+

530.15087

235.1

[M-H]-

506.15437

239.3

[M+NH4]+

525.19547

231.7

[M+K]+

546.12481

227.1

[M+H-H2O]+

490.15891

214.3

[M+HCOO]-

552.15985

242.3

[M+CH3COO]-

566.17550

234.1

[M+Na-2H]-

528.13632

219.3

[M]+

507.16110

233.1

[M]-

507.16220

233.1

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

Nsc640564

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe