PubChemLite - 476484-36-3 (C26H24BrN3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br

InChI

InChI=1S/C26H24BrN3O2S2/c1-15-7-8-16(2)20(13-15)28-22(31)14-33-26-29-24-23(19-5-3-4-6-21(19)34-24)25(32)30(26)18-11-9-17(27)10-12-18/h7-13H,3-6,14H2,1-2H3,(H,28,31)

InChIKey

GDXUDNOLBJFLTO-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-(2,5-dimethylphenyl)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]+	554.05658	205.6
[M+Na]+	576.03852	217.9
[M-H]-	552.04202	216.6
[M+NH4]+	571.08312	217.0
[M+K]+	592.01246	203.3
[M+H-H2O]+	536.04656	204.8
[M+HCOO]-	598.04750	213.1
[M+CH3COO]-	612.06315	215.8
[M+Na-2H]-	574.02397	207.3
[M]+	553.04875	228.7
[M]-	553.04985	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.05658

205.6

[M+Na]+

576.03852

217.9

[M-H]-

552.04202

216.6

[M+NH4]+

571.08312

217.0

[M+K]+

592.01246

203.3

[M+H-H2O]+

536.04656

204.8

[M+HCOO]-

598.04750

213.1

[M+CH3COO]-

612.06315

215.8

[M+Na-2H]-

574.02397

207.3

[M]+

553.04875

228.7

[M]-

553.04985

228.7

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

476484-36-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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