2-{[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C27H26N2O4S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC

InChI

InChI=1S/C27H26N2O4S2/c1-3-33-20-12-8-17(9-13-20)22(30)16-34-27-28-25-24(21-6-4-5-7-23(21)35-25)26(31)29(27)18-10-14-19(32-2)15-11-18/h8-15H,3-7,16H2,1-2H3

InChIKey

NGXYKCMOJSBXJT-UHFFFAOYSA-N

Compound name

2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-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]+	507.140676	218.4
[M+Na]+	529.122618	227.0
[M-H]-	505.126124	226.8
[M+NH4]+	524.167223	226.9
[M+K]+	545.096558	219.8
[M+H-H2O]+	489.130660	209.6
[M+HCOO]-	551.131601	226.2
[M+CH3COO]-	565.147251	225.9
[M+Na-2H]-	527.108066	217.0
[M]+	506.13285142	226.5
[M]-	506.13394858	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.140676

218.4

[M+Na]+

529.122618

227.0

[M-H]-

505.126124

226.8

[M+NH4]+

524.167223

226.9

[M+K]+

545.096558

219.8

[M+H-H2O]+

489.130660

209.6

[M+HCOO]-

551.131601

226.2

[M+CH3COO]-

565.147251

225.9

[M+Na-2H]-

527.108066

217.0

[M]+

506.13285142

226.5

[M]-

506.13394858

226.5

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

2-{[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl}-3-(4-methoxyphenyl)-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