PubChemLite - 384370-03-0 (C23H27N3O3S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=C(C=C4)OC

InChI

InChI=1S/C23H27N3O3S2/c1-4-25(5-2)19(27)14-30-23-24-21-20(17-8-6-7-9-18(17)31-21)22(28)26(23)15-10-12-16(29-3)13-11-15/h10-13H,4-9,14H2,1-3H3

InChIKey

PDKPPEPOJZOMPX-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-[[3-(4-methoxyphenyl)-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]+	458.15666	205.9
[M+Na]+	480.13860	213.7
[M-H]-	456.14210	212.3
[M+NH4]+	475.18320	217.2
[M+K]+	496.11254	207.9
[M+H-H2O]+	440.14664	197.9
[M+HCOO]-	502.14758	214.6
[M+CH3COO]-	516.16323	214.2
[M+Na-2H]-	478.12405	204.9
[M]+	457.14883	214.2
[M]-	457.14993	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.15666

205.9

[M+Na]+

480.13860

213.7

[M-H]-

456.14210

212.3

[M+NH4]+

475.18320

217.2

[M+K]+

496.11254

207.9

[M+H-H2O]+

440.14664

197.9

[M+HCOO]-

502.14758

214.6

[M+CH3COO]-

516.16323

214.2

[M+Na-2H]-

478.12405

204.9

[M]+

457.14883

214.2

[M]-

457.14993

214.2

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

384370-03-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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