PubChemLite - 313966-52-8 (C23H20N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC(=O)C)C(=O)/C(=C\C4=CC=CS4)/S2)C

InChI

InChI=1S/C23H20N2O5S2/c1-4-29-22(28)19-13(2)24-23-25(21(27)18(32-23)12-17-6-5-11-31-17)20(19)15-7-9-16(10-8-15)30-14(3)26/h5-12,20H,4H2,1-3H3/b18-12+

InChIKey

VEBODPOGTYVLTO-LDADJPATSA-N

Compound name

ethyl (2E)-5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-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]+	469.08864	211.7
[M+Na]+	491.07058	223.2
[M-H]-	467.07408	221.9
[M+NH4]+	486.11518	223.4
[M+K]+	507.04452	217.2
[M+H-H2O]+	451.07862	205.4
[M+HCOO]-	513.07956	224.3
[M+CH3COO]-	527.09521	221.7
[M+Na-2H]-	489.05603	206.9
[M]+	468.08081	223.1
[M]-	468.08191	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.08864

211.7

[M+Na]+

491.07058

223.2

[M-H]-

467.07408

221.9

[M+NH4]+

486.11518

223.4

[M+K]+

507.04452

217.2

[M+H-H2O]+

451.07862

205.4

[M+HCOO]-

513.07956

224.3

[M+CH3COO]-

527.09521

221.7

[M+Na-2H]-

489.05603

206.9

[M]+

468.08081

223.1

[M]-

468.08191

223.1

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

313966-52-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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