PubChemLite - 617696-99-8 (C30H29N3O3S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)/C=C/2\C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCC4=CC=CC=C4)C5=CC=CS5

InChI

InChI=1S/C30H29N3O3S2/c1-4-32(5-2)23-15-13-21(14-16-23)18-25-28(34)33-27(24-12-9-17-37-24)26(20(3)31-30(33)38-25)29(35)36-19-22-10-7-6-8-11-22/h6-18,27H,4-5,19H2,1-3H3/b25-18+

InChIKey

VRZOHTGCBVVELG-XIEYBQDHSA-N

Compound name

benzyl (2E)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-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]+	544.17232	233.7
[M+Na]+	566.15426	243.3
[M-H]-	542.15776	247.2
[M+NH4]+	561.19886	242.3
[M+K]+	582.12820	235.7
[M+H-H2O]+	526.16230	225.2
[M+HCOO]-	588.16324	247.1
[M+CH3COO]-	602.17889	242.0
[M+Na-2H]-	564.13971	228.7
[M]+	543.16449	243.7
[M]-	543.16559	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.17232

233.7

[M+Na]+

566.15426

243.3

[M-H]-

542.15776

247.2

[M+NH4]+

561.19886

242.3

[M+K]+

582.12820

235.7

[M+H-H2O]+

526.16230

225.2

[M+HCOO]-

588.16324

247.1

[M+CH3COO]-

602.17889

242.0

[M+Na-2H]-

564.13971

228.7

[M]+

543.16449

243.7

[M]-

543.16559

243.7

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

617696-99-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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