PubChemLite - 609795-57-5 (C22H18N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=CS3)/SC2=N1)C4=CC=C(C=C4)C(=O)OC)C(=O)OC

InChI

InChI=1S/C22H18N2O5S2/c1-12-17(21(27)29-3)18(13-6-8-14(9-7-13)20(26)28-2)24-19(25)16(31-22(24)23-12)11-15-5-4-10-30-15/h4-11,18H,1-3H3/b16-11+

InChIKey

GQEZGIOHIYZUJK-LFIBNONCSA-N

Compound name

methyl (2E)-5-(4-methoxycarbonylphenyl)-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]+	455.07298	207.6
[M+Na]+	477.05492	219.6
[M-H]-	453.05842	218.0
[M+NH4]+	472.09952	219.9
[M+K]+	493.02886	213.7
[M+H-H2O]+	437.06296	201.5
[M+HCOO]-	499.06390	220.5
[M+CH3COO]-	513.07955	218.1
[M+Na-2H]-	475.04037	203.2
[M]+	454.06515	218.7
[M]-	454.06625	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.07298

207.6

[M+Na]+

477.05492

219.6

[M-H]-

453.05842

218.0

[M+NH4]+

472.09952

219.9

[M+K]+

493.02886

213.7

[M+H-H2O]+

437.06296

201.5

[M+HCOO]-

499.06390

220.5

[M+CH3COO]-

513.07955

218.1

[M+Na-2H]-

475.04037

203.2

[M]+

454.06515

218.7

[M]-

454.06625

218.7

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

609795-57-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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