PubChemLite - Chembl219770 (C24H30N6OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)CN2CCN(CC2)C)NC(=O)CSC3=NN=C(N3C4=CC=CC=C4)C

InChI

InChI=1S/C24H30N6OS/c1-18-15-20(16-29-13-11-28(3)12-14-29)9-10-22(18)25-23(31)17-32-24-27-26-19(2)30(24)21-7-5-4-6-8-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,25,31)

InChIKey

NCUOTEHZEQAFPV-UHFFFAOYSA-N

Compound name

N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

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]+	451.22746	210.1
[M+Na]+	473.20940	216.1
[M-H]-	449.21290	216.1
[M+NH4]+	468.25400	214.1
[M+K]+	489.18334	207.8
[M+H-H2O]+	433.21744	197.8
[M+HCOO]-	495.21838	219.3
[M+CH3COO]-	509.23403	216.2
[M+Na-2H]-	471.19485	205.7
[M]+	450.21963	210.1
[M]-	450.22073	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.22746

210.1

[M+Na]+

473.20940

216.1

[M-H]-

449.21290

216.1

[M+NH4]+

468.25400

214.1

[M+K]+

489.18334

207.8

[M+H-H2O]+

433.21744

197.8

[M+HCOO]-

495.21838

219.3

[M+CH3COO]-

509.23403

216.2

[M+Na-2H]-

471.19485

205.7

[M]+

450.21963

210.1

[M]-

450.22073

210.1

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

Chembl219770

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe