PubChemLite - Akos002079825 (C25H16ClN3O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C3=C(C(=O)N(C(=N3)SCC(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5)SC2=S

InChI

InChI=1S/C25H16ClN3O2S3/c26-17-13-11-16(12-14-17)20(30)15-33-24-27-22-21(23(31)29(24)19-9-5-2-6-10-19)34-25(32)28(22)18-7-3-1-4-8-18/h1-14H,15H2

InChIKey

LDLRZPSKXDLEBD-UHFFFAOYSA-N

Compound name

5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

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]+	522.01662	215.4
[M+Na]+	543.99856	229.1
[M-H]-	520.00206	225.5
[M+NH4]+	539.04316	222.6
[M+K]+	559.97250	217.4
[M+H-H2O]+	504.00660	208.3
[M+HCOO]-	566.00754	217.5
[M+CH3COO]-	580.02319	223.6
[M+Na-2H]-	541.98401	214.7
[M]+	521.00879	222.8
[M]-	521.00989	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.01662

215.4

[M+Na]+

543.99856

229.1

[M-H]-

520.00206

225.5

[M+NH4]+

539.04316

222.6

[M+K]+

559.97250

217.4

[M+H-H2O]+

504.00660

208.3

[M+HCOO]-

566.00754

217.5

[M+CH3COO]-

580.02319

223.6

[M+Na-2H]-

541.98401

214.7

[M]+

521.00879

222.8

[M]-

521.00989

222.8

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

Akos002079825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe