PubChemLite - 324568-13-0 (C29H31N3O5S)

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=C(C=C4)OC(=O)C

InChI

InChI=1S/C29H31N3O5S/c1-6-31(7-2)22-13-9-20(10-14-22)17-24-27(34)32-26(21-11-15-23(16-12-21)37-19(5)33)25(28(35)36-8-3)18(4)30-29(32)38-24/h9-17,26H,6-8H2,1-5H3/b24-17+

InChIKey

CDNBMOAUSBKNKY-JJIBRWJFSA-N

Compound name

ethyl (2E)-5-(4-acetyloxyphenyl)-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]+	534.20568	231.5
[M+Na]+	556.18762	238.6
[M-H]-	532.19112	241.4
[M+NH4]+	551.23222	237.9
[M+K]+	572.16156	233.6
[M+H-H2O]+	516.19566	221.0
[M+HCOO]-	578.19660	245.8
[M+CH3COO]-	592.21225	252.4
[M+Na-2H]-	554.17307	226.3
[M]+	533.19785	241.9
[M]-	533.19895	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.20568

231.5

[M+Na]+

556.18762

238.6

[M-H]-

532.19112

241.4

[M+NH4]+

551.23222

237.9

[M+K]+

572.16156

233.6

[M+H-H2O]+

516.19566

221.0

[M+HCOO]-

578.19660

245.8

[M+CH3COO]-

592.21225

252.4

[M+Na-2H]-

554.17307

226.3

[M]+

533.19785

241.9

[M]-

533.19895

241.9

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

324568-13-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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