PubChemLite - 477330-82-8 (C29H24N2O3S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=CC5=CC=CC=C5C=C4)SC6=C3CCCC6

InChI

InChI=1S/C29H24N2O3S2/c1-34-22-14-12-21(13-15-22)31-28(33)26-23-8-4-5-9-25(23)36-27(26)30-29(31)35-17-24(32)20-11-10-18-6-2-3-7-19(18)16-20/h2-3,6-7,10-16H,4-5,8-9,17H2,1H3

InChIKey

NYWFNRGUMDNOBZ-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-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]+	513.13014	218.8
[M+Na]+	535.11208	228.1
[M-H]-	511.11558	227.7
[M+NH4]+	530.15668	227.8
[M+K]+	551.08602	219.9
[M+H-H2O]+	495.12012	209.8
[M+HCOO]-	557.12106	225.5
[M+CH3COO]-	571.13671	226.1
[M+Na-2H]-	533.09753	219.3
[M]+	512.12231	224.9
[M]-	512.12341	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.13014

218.8

[M+Na]+

535.11208

228.1

[M-H]-

511.11558

227.7

[M+NH4]+

530.15668

227.8

[M+K]+

551.08602

219.9

[M+H-H2O]+

495.12012

209.8

[M+HCOO]-

557.12106

225.5

[M+CH3COO]-

571.13671

226.1

[M+Na-2H]-

533.09753

219.3

[M]+

512.12231

224.9

[M]-

512.12341

224.9

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

477330-82-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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