PubChemLite - 351516-50-2 (C27H28N2O3S2)

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)C(C)C)/S2)C

InChI

InChI=1S/C27H28N2O3S2/c1-6-32-26(31)23-17(4)28-27-29(24(23)20-11-13-21(33-5)14-12-20)25(30)22(34-27)15-18-7-9-19(10-8-18)16(2)3/h7-16,24H,6H2,1-5H3/b22-15+

InChIKey

PSDVHANRIHCUOB-PXLXIMEGSA-N

Compound name

ethyl (2E)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-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]+	493.16142	218.3
[M+Na]+	515.14336	227.8
[M-H]-	491.14686	226.6
[M+NH4]+	510.18796	227.1
[M+K]+	531.11730	219.6
[M+H-H2O]+	475.15140	209.9
[M+HCOO]-	537.15234	226.4
[M+CH3COO]-	551.16799	226.3
[M+Na-2H]-	513.12881	212.5
[M]+	492.15359	226.6
[M]-	492.15469	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.16142

218.3

[M+Na]+

515.14336

227.8

[M-H]-

491.14686

226.6

[M+NH4]+

510.18796

227.1

[M+K]+

531.11730

219.6

[M+H-H2O]+

475.15140

209.9

[M+HCOO]-

537.15234

226.4

[M+CH3COO]-

551.16799

226.3

[M+Na-2H]-

513.12881

212.5

[M]+

492.15359

226.6

[M]-

492.15469

226.6

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

351516-50-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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