618880-57-2 (C28H28BrN3O2S2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br

InChI

InChI=1S/C28H28BrN3O2S2/c1-3-17(2)18-8-12-20(13-9-18)30-24(33)16-35-28-31-26-25(22-6-4-5-7-23(22)36-26)27(34)32(28)21-14-10-19(29)11-15-21/h8-15,17H,3-7,16H2,1-2H3,(H,30,33)

InChIKey

UNRDBKXLLWOYKM-UHFFFAOYSA-N

Compound name

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-butan-2-ylphenyl)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]+	582.087876	212.6
[M+Na]+	604.069818	222.7
[M-H]-	580.073324	222.8
[M+NH4]+	599.114423	222.4
[M+K]+	620.043758	208.4
[M+H-H2O]+	564.077860	211.4
[M+HCOO]-	626.078801	218.4
[M+CH3COO]-	640.094451	221.5
[M+Na-2H]-	602.055266	213.3
[M]+	581.08005142	235.2
[M]-	581.08114858	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.087876

212.6

[M+Na]+

604.069818

222.7

[M-H]-

580.073324

222.8

[M+NH4]+

599.114423

222.4

[M+K]+

620.043758

208.4

[M+H-H2O]+

564.077860

211.4

[M+HCOO]-

626.078801

218.4

[M+CH3COO]-

640.094451

221.5

[M+Na-2H]-

602.055266

213.3

[M]+

581.08005142

235.2

[M]-

581.08114858

235.2

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

618880-57-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe