PubChemLite - Nsc671128 (C26H13Cl2N3O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C3=C(C(=C(S3)C#N)OC(=O)C4=C(C=C(C=C4)Cl)Cl)C(=O)N(C2=S)C5=CC=CC=C5

InChI

InChI=1S/C26H13Cl2N3O3S2/c27-15-11-12-18(19(28)13-15)25(33)34-22-20(14-29)36-24-21(22)23(32)30(16-7-3-1-4-8-16)26(35)31(24)17-9-5-2-6-10-17/h1-13H

InChIKey

ZGCXZOHQCDDGQP-UHFFFAOYSA-N

Compound name

(6-cyano-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]+	549.98482	238.1
[M+Na]+	571.96676	254.4
[M-H]-	547.97026	247.4
[M+NH4]+	567.01136	244.8
[M+K]+	587.94070	242.5
[M+H-H2O]+	531.97480	224.1
[M+HCOO]-	593.97574	238.4
[M+CH3COO]-	607.99139	244.5
[M+Na-2H]-	569.95221	233.8
[M]+	548.97699	242.7
[M]-	548.97809	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.98482

238.1

[M+Na]+

571.96676

254.4

[M-H]-

547.97026

247.4

[M+NH4]+

567.01136

244.8

[M+K]+

587.94070

242.5

[M+H-H2O]+

531.97480

224.1

[M+HCOO]-

593.97574

238.4

[M+CH3COO]-

607.99139

244.5

[M+Na-2H]-

569.95221

233.8

[M]+

548.97699

242.7

[M]-

548.97809

242.7

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

Nsc671128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe