PubChemLite - 617697-15-1 (C24H22N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=C(C=C3)OC(=O)C)/SC2=N1)C4=CC=CS4)C(=O)OCCOC

InChI

InChI=1S/C24H22N2O6S2/c1-14-20(23(29)31-11-10-30-3)21(18-5-4-12-33-18)26-22(28)19(34-24(26)25-14)13-16-6-8-17(9-7-16)32-15(2)27/h4-9,12-13,21H,10-11H2,1-3H3/b19-13+

InChIKey

JMVXLYXDJZNRJL-CPNJWEJPSA-N

Compound name

2-methoxyethyl (2E)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-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]+	499.09920	218.5
[M+Na]+	521.08114	228.9
[M-H]-	497.08464	228.4
[M+NH4]+	516.12574	228.7
[M+K]+	537.05508	223.5
[M+H-H2O]+	481.08918	211.8
[M+HCOO]-	543.09012	230.8
[M+CH3COO]-	557.10577	233.8
[M+Na-2H]-	519.06659	213.7
[M]+	498.09137	231.4
[M]-	498.09247	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.09920

218.5

[M+Na]+

521.08114

228.9

[M-H]-

497.08464

228.4

[M+NH4]+

516.12574

228.7

[M+K]+

537.05508

223.5

[M+H-H2O]+

481.08918

211.8

[M+HCOO]-

543.09012

230.8

[M+CH3COO]-

557.10577

233.8

[M+Na-2H]-

519.06659

213.7

[M]+

498.09137

231.4

[M]-

498.09247

231.4

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

617697-15-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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