PubChemLite - 499124-12-8 (C27H26N2O3S2)

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)C

InChI

InChI=1S/C27H26N2O3S2/c1-3-32-20-14-10-18(11-15-20)22(30)16-33-27-28-25-24(21-6-4-5-7-23(21)34-25)26(31)29(27)19-12-8-17(2)9-13-19/h8-15H,3-7,16H2,1-2H3

InChIKey

XYHOAWWZKPMLBO-UHFFFAOYSA-N

Compound name

2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-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]+	491.14578	215.5
[M+Na]+	513.12772	224.6
[M-H]-	489.13122	223.9
[M+NH4]+	508.17232	224.8
[M+K]+	529.10166	216.6
[M+H-H2O]+	473.13576	206.8
[M+HCOO]-	535.13670	223.1
[M+CH3COO]-	549.15235	223.3
[M+Na-2H]-	511.11317	213.7
[M]+	490.13795	222.3
[M]-	490.13905	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.14578

215.5

[M+Na]+

513.12772

224.6

[M-H]-

489.13122

223.9

[M+NH4]+

508.17232

224.8

[M+K]+

529.10166

216.6

[M+H-H2O]+

473.13576

206.8

[M+HCOO]-

535.13670

223.1

[M+CH3COO]-

549.15235

223.3

[M+Na-2H]-

511.11317

213.7

[M]+

490.13795

222.3

[M]-

490.13905

222.3

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

499124-12-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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