PubChemLite - 609795-97-3 (C26H24N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24N2O6S/c1-5-34-25(31)21-15(2)27-26-28(22(21)17-8-10-18(11-9-17)24(30)33-4)23(29)20(35-26)14-16-6-12-19(32-3)13-7-16/h6-14,22H,5H2,1-4H3/b20-14-

InChIKey

IDDDJRUQGQSLNP-ZHZULCJRSA-N

Compound name

ethyl (2Z)-5-(4-methoxycarbonylphenyl)-2-[(4-methoxyphenyl)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]+	493.14278	218.3
[M+Na]+	515.12472	227.4
[M-H]-	491.12822	227.5
[M+NH4]+	510.16932	226.1
[M+K]+	531.09866	222.3
[M+H-H2O]+	475.13276	208.6
[M+HCOO]-	537.13370	232.4
[M+CH3COO]-	551.14935	237.9
[M+Na-2H]-	513.11017	214.3
[M]+	492.13495	228.5
[M]-	492.13605	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.14278

218.3

[M+Na]+

515.12472

227.4

[M-H]-

491.12822

227.5

[M+NH4]+

510.16932

226.1

[M+K]+

531.09866

222.3

[M+H-H2O]+

475.13276

208.6

[M+HCOO]-

537.13370

232.4

[M+CH3COO]-

551.14935

237.9

[M+Na-2H]-

513.11017

214.3

[M]+

492.13495

228.5

[M]-

492.13605

228.5

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

609795-97-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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