PubChemLite - [2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]-2-oxo-ethyl] 4-benzylpiperidine-1-carbodithioate (C26H30N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CSC(=S)N3CCC(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C26H30N4O2S2/c1-19-24(25(32)30(28(19)2)22-11-7-4-8-12-22)27-23(31)18-34-26(33)29-15-13-21(14-16-29)17-20-9-5-3-6-10-20/h3-12,21H,13-18H2,1-2H3,(H,27,31)

InChIKey

FTADNNZBBGAYMF-UHFFFAOYSA-N

Compound name

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-benzylpiperidine-1-carbodithioate

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]+	495.18831	216.8
[M+Na]+	517.17025	222.2
[M-H]-	493.17375	224.7
[M+NH4]+	512.21485	222.2
[M+K]+	533.14419	213.4
[M+H-H2O]+	477.17829	207.1
[M+HCOO]-	539.17923	222.6
[M+CH3COO]-	553.19488	222.7
[M+Na-2H]-	515.15570	210.4
[M]+	494.18048	217.1
[M]-	494.18158	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.18831

216.8

[M+Na]+

517.17025

222.2

[M-H]-

493.17375

224.7

[M+NH4]+

512.21485

222.2

[M+K]+

533.14419

213.4

[M+H-H2O]+

477.17829

207.1

[M+HCOO]-

539.17923

222.6

[M+CH3COO]-

553.19488

222.7

[M+Na-2H]-

515.15570

210.4

[M]+

494.18048

217.1

[M]-

494.18158

217.1

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

[2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]-2-oxo-ethyl] 4-benzylpiperidine-1-carbodithioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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