PubChemLite - 294623-49-7 (C24H30N6O2S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=NC(=CS2)C3=CC=C(C=C3)C(=O)NC4(CCCCC4)C(=O)NCC#N

InChI

InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)

InChIKey

FIVYCSWOCXEWSE-UHFFFAOYSA-N

Compound name

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

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]+	467.22238	211.0
[M+Na]+	489.20432	214.8
[M-H]-	465.20782	215.2
[M+NH4]+	484.24892	216.4
[M+K]+	505.17826	206.9
[M+H-H2O]+	449.21236	193.4
[M+HCOO]-	511.21330	216.0
[M+CH3COO]-	525.22895	214.4
[M+Na-2H]-	487.18977	207.2
[M]+	466.21455	200.1
[M]-	466.21565	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.22238

211.0

[M+Na]+

489.20432

214.8

[M-H]-

465.20782

215.2

[M+NH4]+

484.24892

216.4

[M+K]+

505.17826

206.9

[M+H-H2O]+

449.21236

193.4

[M+HCOO]-

511.21330

216.0

[M+CH3COO]-

525.22895

214.4

[M+Na-2H]-

487.18977

207.2

[M]+

466.21455

200.1

[M]-

466.21565

200.1

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

294623-49-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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