PubChemLite - 579443-11-1 (C24H29N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3C(C)(C)C)SC4=C2CCCC4

InChI

InChI=1S/C24H29N3O2S2/c1-5-27-22(29)20-15-10-6-9-13-18(15)31-21(20)26-23(27)30-14-19(28)25-17-12-8-7-11-16(17)24(2,3)4/h7-8,11-12H,5-6,9-10,13-14H2,1-4H3,(H,25,28)

InChIKey

YOWJCASWLSZFTM-UHFFFAOYSA-N

Compound name

N-(2-tert-butylphenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-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]+	456.17738	208.7
[M+Na]+	478.15932	216.8
[M-H]-	454.16282	213.8
[M+NH4]+	473.20392	219.8
[M+K]+	494.13326	209.4
[M+H-H2O]+	438.16736	201.5
[M+HCOO]-	500.16830	215.1
[M+CH3COO]-	514.18395	216.4
[M+Na-2H]-	476.14477	208.7
[M]+	455.16955	214.3
[M]-	455.17065	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.17738

208.7

[M+Na]+

478.15932

216.8

[M-H]-

454.16282

213.8

[M+NH4]+

473.20392

219.8

[M+K]+

494.13326

209.4

[M+H-H2O]+

438.16736

201.5

[M+HCOO]-

500.16830

215.1

[M+CH3COO]-

514.18395

216.4

[M+Na-2H]-

476.14477

208.7

[M]+

455.16955

214.3

[M]-

455.17065

214.3

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

579443-11-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe