PubChemLite - Bils 22 bs (C25H28N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)N(CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N

InChI

InChI=1S/C25H28N4O2S/c26-25-28-22(17-32-25)19-11-13-21(14-12-19)27-23(30)16-29(15-18-7-3-1-4-8-18)24(31)20-9-5-2-6-10-20/h1,3-4,7-8,11-14,17,20H,2,5-6,9-10,15-16H2,(H2,26,28)(H,27,30)

InChIKey

FGEOEYQHYVISSA-UHFFFAOYSA-N

Compound name

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylcyclohexanecarboxamide

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]+	449.20058	205.2
[M+Na]+	471.18252	205.9
[M-H]-	447.18602	215.8
[M+NH4]+	466.22712	213.1
[M+K]+	487.15646	200.7
[M+H-H2O]+	431.19056	194.4
[M+HCOO]-	493.19150	220.5
[M+CH3COO]-	507.20715	211.8
[M+Na-2H]-	469.16797	202.4
[M]+	448.19275	201.6
[M]-	448.19385	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.20058

205.2

[M+Na]+

471.18252

205.9

[M-H]-

447.18602

215.8

[M+NH4]+

466.22712

213.1

[M+K]+

487.15646

200.7

[M+H-H2O]+

431.19056

194.4

[M+HCOO]-

493.19150

220.5

[M+CH3COO]-

507.20715

211.8

[M+Na-2H]-

469.16797

202.4

[M]+

448.19275

201.6

[M]-

448.19385

201.6

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

Bils 22 bs

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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