PubChemLite - 609795-93-9 (C25H21FN2O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C(=O)OC)C(=O)/C(=C\C4=CC=CC=C4F)/S2)C

InChI

InChI=1S/C25H21FN2O5S/c1-4-33-24(31)20-14(2)27-25-28(21(20)15-9-11-16(12-10-15)23(30)32-3)22(29)19(34-25)13-17-7-5-6-8-18(17)26/h5-13,21H,4H2,1-3H3/b19-13+

InChIKey

MRPDZLSJQJKXOG-CPNJWEJPSA-N

Compound name

ethyl (2E)-2-[(2-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-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]+	481.12278	214.3
[M+Na]+	503.10472	224.4
[M-H]-	479.10822	222.3
[M+NH4]+	498.14932	222.7
[M+K]+	519.07866	218.0
[M+H-H2O]+	463.11276	203.9
[M+HCOO]-	525.11370	227.5
[M+CH3COO]-	539.12935	235.4
[M+Na-2H]-	501.09017	209.8
[M]+	480.11495	222.0
[M]-	480.11605	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12278

214.3

[M+Na]+

503.10472

224.4

[M-H]-

479.10822

222.3

[M+NH4]+

498.14932

222.7

[M+K]+

519.07866

218.0

[M+H-H2O]+

463.11276

203.9

[M+HCOO]-

525.11370

227.5

[M+CH3COO]-

539.12935

235.4

[M+Na-2H]-

501.09017

209.8

[M]+

480.11495

222.0

[M]-

480.11605

222.0

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

609795-93-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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