PubChemLite - 477313-43-2 (C26H23Cl2N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)OC)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H23Cl2N3O3S2/c1-14-11-19(20(34-2)12-18(14)28)29-22(32)13-35-26-30-24-23(17-5-3-4-6-21(17)36-24)25(33)31(26)16-9-7-15(27)8-10-16/h7-12H,3-6,13H2,1-2H3,(H,29,32)

InChIKey

BPRYGXJAIWEEPJ-UHFFFAOYSA-N

Compound name

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

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]+	560.06308	223.9
[M+Na]+	582.04502	234.5
[M-H]-	558.04852	232.5
[M+NH4]+	577.08962	232.3
[M+K]+	598.01896	226.2
[M+H-H2O]+	542.05306	217.1
[M+HCOO]-	604.05400	223.5
[M+CH3COO]-	618.06965	231.2
[M+Na-2H]-	580.03047	222.0
[M]+	559.05525	234.3
[M]-	559.05635	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.06308

223.9

[M+Na]+

582.04502

234.5

[M-H]-

558.04852

232.5

[M+NH4]+

577.08962

232.3

[M+K]+

598.01896

226.2

[M+H-H2O]+

542.05306

217.1

[M+HCOO]-

604.05400

223.5

[M+CH3COO]-

618.06965

231.2

[M+Na-2H]-

580.03047

222.0

[M]+

559.05525

234.3

[M]-

559.05635

234.3

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

477313-43-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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