PubChemLite - 577960-86-2 (C24H29N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC

InChI

InChI=1S/C24H29N3O2S2/c1-3-5-8-16-11-13-17(14-12-16)25-20(28)15-30-24-26-22-21(23(29)27(24)4-2)18-9-6-7-10-19(18)31-22/h11-14H,3-10,15H2,1-2H3,(H,25,28)

InChIKey

VXYQUWUIYWUWMQ-UHFFFAOYSA-N

Compound name

N-(4-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	205.5
[M+Na]+	478.15932	213.3
[M-H]-	454.16282	210.4
[M+NH4]+	473.20392	216.5
[M+K]+	494.13326	205.2
[M+H-H2O]+	438.16736	197.6
[M+HCOO]-	500.16830	213.4
[M+CH3COO]-	514.18395	213.2
[M+Na-2H]-	476.14477	204.4
[M]+	455.16955	211.6
[M]-	455.17065	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.17738

205.5

[M+Na]+

478.15932

213.3

[M-H]-

454.16282

210.4

[M+NH4]+

473.20392

216.5

[M+K]+

494.13326

205.2

[M+H-H2O]+

438.16736

197.6

[M+HCOO]-

500.16830

213.4

[M+CH3COO]-

514.18395

213.2

[M+Na-2H]-

476.14477

204.4

[M]+

455.16955

211.6

[M]-

455.17065

211.6

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

577960-86-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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