617696-96-5 (C26H18Cl2N2O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC(=C(C=C3)Cl)Cl)/SC2=N1)C4=CC=CS4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C26H18Cl2N2O3S2/c1-15-22(25(32)33-14-16-6-3-2-4-7-16)23(20-8-5-11-34-20)30-24(31)21(35-26(30)29-15)13-17-9-10-18(27)19(28)12-17/h2-13,23H,14H2,1H3/b21-13+

InChIKey

GMDKTGQYNYMBJY-FYJGNVAPSA-N

Compound name

benzyl (2E)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	541.020876	227.1
[M+Na]+	563.002818	241.0
[M-H]-	539.006324	240.0
[M+NH4]+	558.047423	237.6
[M+K]+	578.976758	231.9
[M+H-H2O]+	523.010860	220.7
[M+HCOO]-	585.011801	231.3
[M+CH3COO]-	599.027451	236.3
[M+Na-2H]-	560.988266	221.4
[M]+	540.01305142	239.2
[M]-	540.01414858	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.020876

227.1

[M+Na]+

563.002818

241.0

[M-H]-

539.006324

240.0

[M+NH4]+

558.047423

237.6

[M+K]+

578.976758

231.9

[M+H-H2O]+

523.010860

220.7

[M+HCOO]-

585.011801

231.3

[M+CH3COO]-

599.027451

236.3

[M+Na-2H]-

560.988266

221.4

[M]+

540.01305142

239.2

[M]-

540.01414858

239.2

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

617696-96-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe