PubChemLite - 333344-87-9 (C23H22N2O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC)C(=O)/C(=C/C4=C(C=CS4)C)/S2)C

InChI

InChI=1S/C23H22N2O4S2/c1-5-29-22(27)19-14(3)24-23-25(20(19)15-6-8-16(28-4)9-7-15)21(26)18(31-23)12-17-13(2)10-11-30-17/h6-12,20H,5H2,1-4H3/b18-12-

InChIKey

ROZNKZCWWDZTJI-PDGQHHTCSA-N

Compound name

ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-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]+	455.10938	208.7
[M+Na]+	477.09132	221.6
[M-H]-	453.09482	219.1
[M+NH4]+	472.13592	221.6
[M+K]+	493.06526	214.8
[M+H-H2O]+	437.09936	202.4
[M+HCOO]-	499.10030	222.0
[M+CH3COO]-	513.11595	219.4
[M+Na-2H]-	475.07677	203.7
[M]+	454.10155	220.5
[M]-	454.10265	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.10938

208.7

[M+Na]+

477.09132

221.6

[M-H]-

453.09482

219.1

[M+NH4]+

472.13592

221.6

[M+K]+

493.06526

214.8

[M+H-H2O]+

437.09936

202.4

[M+HCOO]-

499.10030

222.0

[M+CH3COO]-

513.11595

219.4

[M+Na-2H]-

475.07677

203.7

[M]+

454.10155

220.5

[M]-

454.10265

220.5

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

333344-87-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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