PubChemLite - Akos024436166 (C23H28N4OS3)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2CC(=NN2C(=O)CSC(=S)N3CCCCC3)C4=CC=CS4

InChI

InChI=1S/C23H28N4OS3/c1-25(2)18-10-8-17(9-11-18)20-15-19(21-7-6-14-30-21)24-27(20)22(28)16-31-23(29)26-12-4-3-5-13-26/h6-11,14,20H,3-5,12-13,15-16H2,1-2H3

InChIKey

VEXHTWCGMXVYEO-UHFFFAOYSA-N

Compound name

[2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-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]+	473.14980	207.8
[M+Na]+	495.13174	213.3
[M-H]-	471.13524	216.5
[M+NH4]+	490.17634	217.0
[M+K]+	511.10568	206.5
[M+H-H2O]+	455.13978	200.8
[M+HCOO]-	517.14072	209.6
[M+CH3COO]-	531.15637	214.4
[M+Na-2H]-	493.11719	200.0
[M]+	472.14197	207.3
[M]-	472.14307	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.14980

207.8

[M+Na]+

495.13174

213.3

[M-H]-

471.13524

216.5

[M+NH4]+

490.17634

217.0

[M+K]+

511.10568

206.5

[M+H-H2O]+

455.13978

200.8

[M+HCOO]-

517.14072

209.6

[M+CH3COO]-

531.15637

214.4

[M+Na-2H]-

493.11719

200.0

[M]+

472.14197

207.3

[M]-

472.14307

207.3

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

Akos024436166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe