609795-96-2 (C24H20ClFN2O3S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)/C(=C/C4=C(C=CC=C4Cl)F)/S2)C

InChI

InChI=1S/C24H20ClFN2O3S2/c1-4-31-23(30)20-13(2)27-24-28(21(20)14-8-10-15(32-3)11-9-14)22(29)19(33-24)12-16-17(25)6-5-7-18(16)26/h5-12,21H,4H2,1-3H3/b19-12-

InChIKey

MJPFONAVDLTBGD-UNOMPAQXSA-N

Compound name

ethyl (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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]+	503.066056	214.5
[M+Na]+	525.047998	227.1
[M-H]-	501.051504	222.4
[M+NH4]+	520.092603	224.2
[M+K]+	541.021938	217.6
[M+H-H2O]+	485.056040	206.3
[M+HCOO]-	547.056981	219.1
[M+CH3COO]-	561.072631	223.3
[M+Na-2H]-	523.033446	209.4
[M]+	502.05823142	224.1
[M]-	502.05932858	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.066056

214.5

[M+Na]+

525.047998

227.1

[M-H]-

501.051504

222.4

[M+NH4]+

520.092603

224.2

[M+K]+

541.021938

217.6

[M+H-H2O]+

485.056040

206.3

[M+HCOO]-

547.056981

219.1

[M+CH3COO]-

561.072631

223.3

[M+Na-2H]-

523.033446

209.4

[M]+

502.05823142

224.1

[M]-

502.05932858

224.1

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

609795-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe