PubChemLite - 612077-14-2 (C23H19FN2O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=C(C=C3)F)/SC2=N1)C4=CC=C(C=C4)SC)C(=O)OC

InChI

InChI=1S/C23H19FN2O3S2/c1-13-19(22(28)29-2)20(15-6-10-17(30-3)11-7-15)26-21(27)18(31-23(26)25-13)12-14-4-8-16(24)9-5-14/h4-12,20H,1-3H3/b18-12+

InChIKey

NJTSAJPGSSKIGC-LDADJPATSA-N

Compound name

methyl (2E)-2-[(4-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]+	455.08940	205.2
[M+Na]+	477.07134	217.2
[M-H]-	453.07484	213.0
[M+NH4]+	472.11594	215.8
[M+K]+	493.04528	208.6
[M+H-H2O]+	437.07938	196.4
[M+HCOO]-	499.08032	214.8
[M+CH3COO]-	513.09597	214.6
[M+Na-2H]-	475.05679	201.4
[M]+	454.08157	212.1
[M]-	454.08267	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.08940

205.2

[M+Na]+

477.07134

217.2

[M-H]-

453.07484

213.0

[M+NH4]+

472.11594

215.8

[M+K]+

493.04528

208.6

[M+H-H2O]+

437.07938

196.4

[M+HCOO]-

499.08032

214.8

[M+CH3COO]-

513.09597

214.6

[M+Na-2H]-

475.05679

201.4

[M]+

454.08157

212.1

[M]-

454.08267

212.1

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

612077-14-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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