PubChemLite - Chembl459506 (C25H28Cl2N4OS)

Structural Information

Molecular Formula

SMILES

CCC/C=C/C1=CC=C(S1)C2=C(C(=NN2C3=C(C=C(C=C3)Cl)Cl)C(=O)NN4CCCCC4)C

InChI

InChI=1S/C25H28Cl2N4OS/c1-3-4-6-9-19-11-13-22(33-19)24-17(2)23(25(32)29-30-14-7-5-8-15-30)28-31(24)21-12-10-18(26)16-20(21)27/h6,9-13,16H,3-5,7-8,14-15H2,1-2H3,(H,29,32)/b9-6+

InChIKey

IHFQVFSRVQQXSC-RMKNXTFCSA-N

Compound name

1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

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]+	503.14336	222.9
[M+Na]+	525.12530	231.2
[M-H]-	501.12880	231.8
[M+NH4]+	520.16990	231.4
[M+K]+	541.09924	221.8
[M+H-H2O]+	485.13334	213.1
[M+HCOO]-	547.13428	227.1
[M+CH3COO]-	561.14993	229.9
[M+Na-2H]-	523.11075	213.8
[M]+	502.13553	227.8
[M]-	502.13663	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14336

222.9

[M+Na]+

525.12530

231.2

[M-H]-

501.12880

231.8

[M+NH4]+

520.16990

231.4

[M+K]+

541.09924

221.8

[M+H-H2O]+

485.13334

213.1

[M+HCOO]-

547.13428

227.1

[M+CH3COO]-

561.14993

229.9

[M+Na-2H]-

523.11075

213.8

[M]+

502.13553

227.8

[M]-

502.13663

227.8

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

Chembl459506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe