618879-67-7 (C23H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=CC(=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC)C

InChI

InChI=1S/C23H27N3O2S2/c1-4-15-10-8-9-14(3)20(15)24-18(27)13-29-23-25-21-19(22(28)26(23)5-2)16-11-6-7-12-17(16)30-21/h8-10H,4-7,11-13H2,1-3H3,(H,24,27)

InChIKey

QXMUHBIGNZODQY-UHFFFAOYSA-N

Compound name

N-(2-ethyl-6-methylphenyl)-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]+	442.161756	202.2
[M+Na]+	464.143698	211.3
[M-H]-	440.147204	207.7
[M+NH4]+	459.188303	214.1
[M+K]+	480.117638	203.3
[M+H-H2O]+	424.151740	194.8
[M+HCOO]-	486.152681	210.3
[M+CH3COO]-	500.168331	210.6
[M+Na-2H]-	462.129146	200.8
[M]+	441.15393142	208.5
[M]-	441.15502858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.161756

202.2

[M+Na]+

464.143698

211.3

[M-H]-

440.147204

207.7

[M+NH4]+

459.188303

214.1

[M+K]+

480.117638

203.3

[M+H-H2O]+

424.151740

194.8

[M+HCOO]-

486.152681

210.3

[M+CH3COO]-

500.168331

210.6

[M+Na-2H]-

462.129146

200.8

[M]+

441.15393142

208.5

[M]-

441.15502858

208.5

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

618879-67-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe