PubChemLite - 351516-48-8 (C25H24N2O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24N2O4S2/c1-5-31-24(29)21-15(2)26-25-27(22(21)17-8-12-19(32-4)13-9-17)23(28)20(33-25)14-16-6-10-18(30-3)11-7-16/h6-14,22H,5H2,1-4H3/b20-14+

InChIKey

NPCNOTSOLVEFNN-XSFVSMFZSA-N

Compound name

ethyl (2E)-2-[(4-methoxyphenyl)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]+	481.12502	214.2
[M+Na]+	503.10696	224.8
[M-H]-	479.11046	222.9
[M+NH4]+	498.15156	223.5
[M+K]+	519.08090	217.0
[M+H-H2O]+	463.11500	205.8
[M+HCOO]-	525.11594	224.2
[M+CH3COO]-	539.13159	223.0
[M+Na-2H]-	501.09241	210.4
[M]+	480.11719	223.8
[M]-	480.11829	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12502

214.2

[M+Na]+

503.10696

224.8

[M-H]-

479.11046

222.9

[M+NH4]+

498.15156

223.5

[M+K]+

519.08090

217.0

[M+H-H2O]+

463.11500

205.8

[M+HCOO]-

525.11594

224.2

[M+CH3COO]-

539.13159

223.0

[M+Na-2H]-

501.09241

210.4

[M]+

480.11719

223.8

[M]-

480.11829

223.8

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

351516-48-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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