624726-67-6 (C27H26N2O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C)C(=O)/C(=C\C4=CC(=C(C=C4)OC)OC(=O)C)/S2)C

InChI

InChI=1S/C27H26N2O6S/c1-6-34-26(32)23-16(3)28-27-29(24(23)19-10-7-15(2)8-11-19)25(31)22(36-27)14-18-9-12-20(33-5)21(13-18)35-17(4)30/h7-14,24H,6H2,1-5H3/b22-14+

InChIKey

GRMATRJUVILVDU-HYARGMPZSA-N

Compound name

ethyl (2E)-2-[(3-acetyloxy-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-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]+	507.158426	222.5
[M+Na]+	529.140368	231.8
[M-H]-	505.143874	231.8
[M+NH4]+	524.184973	229.9
[M+K]+	545.114308	226.7
[M+H-H2O]+	489.148410	212.8
[M+HCOO]-	551.149351	236.1
[M+CH3COO]-	565.165001	242.1
[M+Na-2H]-	527.125816	217.4
[M]+	506.15060142	233.4
[M]-	506.15169858	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.158426

222.5

[M+Na]+

529.140368

231.8

[M-H]-

505.143874

231.8

[M+NH4]+

524.184973

229.9

[M+K]+

545.114308

226.7

[M+H-H2O]+

489.148410

212.8

[M+HCOO]-

551.149351

236.1

[M+CH3COO]-

565.165001

242.1

[M+Na-2H]-

527.125816

217.4

[M]+

506.15060142

233.4

[M]-

506.15169858

233.4

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

624726-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe