PubChemLite - 2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(3-methylphenyl)acetamide (C25H22BrN3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22BrN3O2S2/c1-15-5-4-6-17(13-15)27-21(30)14-32-25-28-23-22(19-7-2-3-8-20(19)33-23)24(31)29(25)18-11-9-16(26)10-12-18/h4-6,9-13H,2-3,7-8,14H2,1H3,(H,27,30)

InChIKey

MFEPYTQKBYNCPF-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-(3-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]+	540.04098	200.9
[M+Na]+	562.02292	213.1
[M-H]-	538.02642	211.8
[M+NH4]+	557.06752	212.6
[M+K]+	577.99686	198.6
[M+H-H2O]+	522.03096	200.2
[M+HCOO]-	584.03190	208.8
[M+CH3COO]-	598.04755	211.4
[M+Na-2H]-	560.00837	203.7
[M]+	539.03315	223.4
[M]-	539.03425	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.04098

200.9

[M+Na]+

562.02292

213.1

[M-H]-

538.02642

211.8

[M+NH4]+

557.06752

212.6

[M+K]+

577.99686

198.6

[M+H-H2O]+

522.03096

200.2

[M+HCOO]-

584.03190

208.8

[M+CH3COO]-

598.04755

211.4

[M+Na-2H]-

560.00837

203.7

[M]+

539.03315

223.4

[M]-

539.03425

223.4

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

2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(3-methylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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