PubChemLite - Ethyl (2e)-5-(2-chlorophenyl)-2-[4-(diethylamino)benzylidene]-7-methyl-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (C27H28ClN3O3S)

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)OCC)C4=CC=CC=C4Cl

InChI

InChI=1S/C27H28ClN3O3S/c1-5-30(6-2)19-14-12-18(13-15-19)16-22-25(32)31-24(20-10-8-9-11-21(20)28)23(26(33)34-7-3)17(4)29-27(31)35-22/h8-16,24H,5-7H2,1-4H3/b22-16+

InChIKey

XHABTAMXOKYICI-CJLVFECKSA-N

Compound name

ethyl (2E)-5-(2-chlorophenyl)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-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]+	510.16128	225.0
[M+Na]+	532.14322	234.6
[M-H]-	508.14672	235.1
[M+NH4]+	527.18782	233.9
[M+K]+	548.11716	227.0
[M+H-H2O]+	492.15126	215.2
[M+HCOO]-	554.15220	236.0
[M+CH3COO]-	568.16785	246.0
[M+Na-2H]-	530.12867	220.4
[M]+	509.15345	235.7
[M]-	509.15455	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.16128

225.0

[M+Na]+

532.14322

234.6

[M-H]-

508.14672

235.1

[M+NH4]+

527.18782

233.9

[M+K]+

548.11716

227.0

[M+H-H2O]+

492.15126

215.2

[M+HCOO]-

554.15220

236.0

[M+CH3COO]-

568.16785

246.0

[M+Na-2H]-

530.12867

220.4

[M]+

509.15345

235.7

[M]-

509.15455

235.7

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

Ethyl (2e)-5-(2-chlorophenyl)-2-[4-(diethylamino)benzylidene]-7-methyl-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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