PubChemLite - Nsc671136 (C27H16Cl2N2O4S2)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C2=C(S1)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C27H16Cl2N2O4S2/c1-15(32)23-22(35-26(34)19-13-12-16(28)14-20(19)29)21-24(33)30(17-8-4-2-5-9-17)27(36)31(25(21)37-23)18-10-6-3-7-11-18/h2-14H,1H3

InChIKey

MSLAPUVHAQOMIR-UHFFFAOYSA-N

Compound name

(6-acetyl-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-5-yl) 2,4-dichlorobenzoate

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]+	567.00014	226.4
[M+Na]+	588.98208	239.3
[M-H]-	564.98558	238.6
[M+NH4]+	584.02668	233.3
[M+K]+	604.95602	230.6
[M+H-H2O]+	548.99012	218.8
[M+HCOO]-	610.99106	228.4
[M+CH3COO]-	625.00671	234.7
[M+Na-2H]-	586.96753	222.9
[M]+	565.99231	238.3
[M]-	565.99341	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.00014

226.4

[M+Na]+

588.98208

239.3

[M-H]-

564.98558

238.6

[M+NH4]+

584.02668

233.3

[M+K]+

604.95602

230.6

[M+H-H2O]+

548.99012

218.8

[M+HCOO]-

610.99106

228.4

[M+CH3COO]-

625.00671

234.7

[M+Na-2H]-

586.96753

222.9

[M]+

565.99231

238.3

[M]-

565.99341

238.3

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

Nsc671136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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