PubChemLite - 421578-15-6 (C27H27N3O3S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=C(C=C4)C)SC5=C3CCCC5

InChI

InChI=1S/C27H27N3O3S2/c1-3-33-20-14-12-19(13-15-20)30-26(32)24-21-6-4-5-7-22(21)35-25(24)29-27(30)34-16-23(31)28-18-10-8-17(2)9-11-18/h8-15H,3-7,16H2,1-2H3,(H,28,31)

InChIKey

LFPMGVLZYNZAQL-UHFFFAOYSA-N

Compound name

2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)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]+	506.15666	217.0
[M+Na]+	528.13860	225.2
[M-H]-	504.14210	225.1
[M+NH4]+	523.18320	225.4
[M+K]+	544.11254	217.1
[M+H-H2O]+	488.14664	208.2
[M+HCOO]-	550.14758	225.5
[M+CH3COO]-	564.16323	224.2
[M+Na-2H]-	526.12405	216.7
[M]+	505.14883	223.1
[M]-	505.14993	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.15666

217.0

[M+Na]+

528.13860

225.2

[M-H]-

504.14210

225.1

[M+NH4]+

523.18320

225.4

[M+K]+

544.11254

217.1

[M+H-H2O]+

488.14664

208.2

[M+HCOO]-

550.14758

225.5

[M+CH3COO]-

564.16323

224.2

[M+Na-2H]-

526.12405

216.7

[M]+

505.14883

223.1

[M]-

505.14993

223.1

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

421578-15-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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