612078-93-0 (C26H25N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=C(C=C3)N(C)C)/SC2=N1)C4=CC=C(C=C4)C(=O)OC)C(=O)OC

InChI

InChI=1S/C26H25N3O5S/c1-15-21(25(32)34-5)22(17-8-10-18(11-9-17)24(31)33-4)29-23(30)20(35-26(29)27-15)14-16-6-12-19(13-7-16)28(2)3/h6-14,22H,1-5H3/b20-14+

InChIKey

YTPWHERXRHYSNC-XSFVSMFZSA-N

Compound name

methyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-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]+	492.158776	218.7
[M+Na]+	514.140718	227.3
[M-H]-	490.144224	229.3
[M+NH4]+	509.185323	227.0
[M+K]+	530.114658	222.8
[M+H-H2O]+	474.148760	208.9
[M+HCOO]-	536.149701	234.1
[M+CH3COO]-	550.165351	244.0
[M+Na-2H]-	512.126166	214.9
[M]+	491.15095142	228.2
[M]-	491.15204858	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.158776

218.7

[M+Na]+

514.140718

227.3

[M-H]-

490.144224

229.3

[M+NH4]+

509.185323

227.0

[M+K]+

530.114658

222.8

[M+H-H2O]+

474.148760

208.9

[M+HCOO]-

536.149701

234.1

[M+CH3COO]-

550.165351

244.0

[M+Na-2H]-

512.126166

214.9

[M]+

491.15095142

228.2

[M]-

491.15204858

228.2

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

612078-93-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe