PubChemLite - 477331-64-9 (C27H26N2O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=C(C=CC(=C4)OC)OC)SC5=C3CCCC5

InChI

InChI=1S/C27H26N2O5S2/c1-32-17-10-8-16(9-11-17)29-26(31)24-19-6-4-5-7-23(19)36-25(24)28-27(29)35-15-21(30)20-14-18(33-2)12-13-22(20)34-3/h8-14H,4-7,15H2,1-3H3

InChIKey

UNCOHXGIKKZBBD-UHFFFAOYSA-N

Compound name

2-[2-(2,5-dimethoxyphenyl)-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]+	523.13558	221.8
[M+Na]+	545.11752	230.6
[M-H]-	521.12102	230.4
[M+NH4]+	540.16212	229.6
[M+K]+	561.09146	224.3
[M+H-H2O]+	505.12556	213.0
[M+HCOO]-	567.12650	229.5
[M+CH3COO]-	581.14215	229.3
[M+Na-2H]-	543.10297	220.2
[M]+	522.12775	231.6
[M]-	522.12885	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.13558

221.8

[M+Na]+

545.11752

230.6

[M-H]-

521.12102

230.4

[M+NH4]+

540.16212

229.6

[M+K]+

561.09146

224.3

[M+H-H2O]+

505.12556

213.0

[M+HCOO]-

567.12650

229.5

[M+CH3COO]-

581.14215

229.3

[M+Na-2H]-

543.10297

220.2

[M]+

522.12775

231.6

[M]-

522.12885

231.6

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

477331-64-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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