PubChemLite - 335399-70-7 (C25H25N3O3S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4)SC(=C2C)C

InChI

InChI=1S/C25H25N3O3S2/c1-4-28-24(30)22-16(2)17(3)33-23(22)27-25(28)32-15-21(29)26-19-10-12-20(13-11-19)31-14-18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3,(H,26,29)

InChIKey

NFJSDLDDPCCAJG-UHFFFAOYSA-N

Compound name

2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)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]+	480.14101	213.3
[M+Na]+	502.12295	223.2
[M-H]-	478.12645	221.8
[M+NH4]+	497.16755	222.2
[M+K]+	518.09689	214.9
[M+H-H2O]+	462.13099	204.4
[M+HCOO]-	524.13193	225.3
[M+CH3COO]-	538.14758	221.9
[M+Na-2H]-	500.10840	211.9
[M]+	479.13318	222.4
[M]-	479.13428	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14101

213.3

[M+Na]+

502.12295

223.2

[M-H]-

478.12645

221.8

[M+NH4]+

497.16755

222.2

[M+K]+

518.09689

214.9

[M+H-H2O]+

462.13099

204.4

[M+HCOO]-

524.13193

225.3

[M+CH3COO]-

538.14758

221.9

[M+Na-2H]-

500.10840

211.9

[M]+

479.13318

222.4

[M]-

479.13428

222.4

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

335399-70-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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