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-fluorophenyl)acetamide (C24H19BrFN3O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=CC(=CC=C5)F

InChI

InChI=1S/C24H19BrFN3O2S2/c25-14-8-10-17(11-9-14)29-23(31)21-18-6-1-2-7-19(18)33-22(21)28-24(29)32-13-20(30)27-16-5-3-4-15(26)12-16/h3-5,8-12H,1-2,6-7,13H2,(H,27,30)

InChIKey

FHMUBUXTVIWFGF-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-fluorophenyl)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]+	544.01588	200.4
[M+Na]+	565.99782	213.0
[M-H]-	542.00132	210.1
[M+NH4]+	561.04242	211.9
[M+K]+	581.97176	198.1
[M+H-H2O]+	526.00586	198.9
[M+HCOO]-	588.00680	207.6
[M+CH3COO]-	602.02245	210.6
[M+Na-2H]-	563.98327	202.9
[M]+	543.00805	221.8
[M]-	543.00915	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.01588

200.4

[M+Na]+

565.99782

213.0

[M-H]-

542.00132

210.1

[M+NH4]+

561.04242

211.9

[M+K]+

581.97176

198.1

[M+H-H2O]+

526.00586

198.9

[M+HCOO]-

588.00680

207.6

[M+CH3COO]-

602.02245

210.6

[M+Na-2H]-

563.98327

202.9

[M]+

543.00805

221.8

[M]-

543.00915

221.8

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-fluorophenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe