PubChemLite - 324562-12-1 (C25H20ClFN2O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H20ClFN2O3S/c1-3-32-24(31)22-15(2)28-25-29(20(22)13-12-16-8-5-4-6-9-16)23(30)21(33-25)14-17-18(26)10-7-11-19(17)27/h4-14,20H,3H2,1-2H3/b13-12+,21-14-

InChIKey

HIAZNDOOINJJCF-CVVVEFECSA-N

Compound name

ethyl (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-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]+	483.09401	215.1
[M+Na]+	505.07595	227.1
[M-H]-	481.07945	223.0
[M+NH4]+	500.12055	224.9
[M+K]+	521.04989	217.4
[M+H-H2O]+	465.08399	205.2
[M+HCOO]-	527.08493	224.6
[M+CH3COO]-	541.10058	224.0
[M+Na-2H]-	503.06140	210.5
[M]+	482.08618	222.9
[M]-	482.08728	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.09401

215.1

[M+Na]+

505.07595

227.1

[M-H]-

481.07945

223.0

[M+NH4]+

500.12055

224.9

[M+K]+

521.04989

217.4

[M+H-H2O]+

465.08399

205.2

[M+HCOO]-

527.08493

224.6

[M+CH3COO]-

541.10058

224.0

[M+Na-2H]-

503.06140

210.5

[M]+

482.08618

222.9

[M]-

482.08728

222.9

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

324562-12-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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