PubChemLite - Akos024436167 (C22H26N4OS3)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2CC(=NN2C(=O)CSC(=S)N3CCCC3)C4=CC=CS4

InChI

InChI=1S/C22H26N4OS3/c1-24(2)17-9-7-16(8-10-17)19-14-18(20-6-5-13-29-20)23-26(19)21(27)15-30-22(28)25-11-3-4-12-25/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3

InChIKey

LGDKXXNBQOBMBP-UHFFFAOYSA-N

Compound name

[2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-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]+	459.13414	207.1
[M+Na]+	481.11608	214.5
[M-H]-	457.11958	217.6
[M+NH4]+	476.16068	219.2
[M+K]+	497.09002	209.2
[M+H-H2O]+	441.12412	201.5
[M+HCOO]-	503.12506	211.8
[M+CH3COO]-	517.14071	215.2
[M+Na-2H]-	479.10153	197.7
[M]+	458.12631	209.2
[M]-	458.12741	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.13414

207.1

[M+Na]+

481.11608

214.5

[M-H]-

457.11958

217.6

[M+NH4]+

476.16068

219.2

[M+K]+

497.09002

209.2

[M+H-H2O]+

441.12412

201.5

[M+HCOO]-

503.12506

211.8

[M+CH3COO]-

517.14071

215.2

[M+Na-2H]-

479.10153

197.7

[M]+

458.12631

209.2

[M]-

458.12741

209.2

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

Akos024436167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe