PubChemLite - 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C26H23BrN2O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H23BrN2O3S2/c1-2-32-19-13-11-18(12-14-19)29-25(31)23-20-5-3-4-6-22(20)34-24(23)28-26(29)33-15-21(30)16-7-9-17(27)10-8-16/h7-14H,2-6,15H2,1H3

InChIKey

MLSSLHCNWLOPBM-UHFFFAOYSA-N

Compound name

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

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]+	555.04058	206.4
[M+Na]+	577.02252	218.6
[M-H]-	553.02602	217.3
[M+NH4]+	572.06712	217.7
[M+K]+	592.99646	205.0
[M+H-H2O]+	537.03056	205.9
[M+HCOO]-	599.03150	213.4
[M+CH3COO]-	613.04715	216.7
[M+Na-2H]-	575.00797	207.8
[M]+	554.03275	230.9
[M]-	554.03385	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.04058

206.4

[M+Na]+

577.02252

218.6

[M-H]-

553.02602

217.3

[M+NH4]+

572.06712

217.7

[M+K]+

592.99646

205.0

[M+H-H2O]+

537.03056

205.9

[M+HCOO]-

599.03150

213.4

[M+CH3COO]-

613.04715

216.7

[M+Na-2H]-

575.00797

207.8

[M]+

554.03275

230.9

[M]-

554.03385

230.9

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

2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe