PubChemLite - 617697-09-3 (C24H24N2O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24N2O6S2/c1-14-20(23(28)32-10-9-29-2)21(18-6-5-11-33-18)26-22(27)19(34-24(26)25-14)13-15-12-16(30-3)7-8-17(15)31-4/h5-8,11-13,21H,9-10H2,1-4H3/b19-13+

InChIKey

VTBHBFURLDSIDS-CPNJWEJPSA-N

Compound name

2-methoxyethyl (2E)-2-[(2,5-dimethoxyphenyl)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]+	501.11485	218.5
[M+Na]+	523.09679	229.7
[M-H]-	499.10029	228.5
[M+NH4]+	518.14139	229.0
[M+K]+	539.07073	224.3
[M+H-H2O]+	483.10483	211.7
[M+HCOO]-	545.10577	231.6
[M+CH3COO]-	559.12142	235.4
[M+Na-2H]-	521.08224	213.9
[M]+	500.10702	233.0
[M]-	500.10812	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.11485

218.5

[M+Na]+

523.09679

229.7

[M-H]-

499.10029

228.5

[M+NH4]+

518.14139

229.0

[M+K]+

539.07073

224.3

[M+H-H2O]+

483.10483

211.7

[M+HCOO]-

545.10577

231.6

[M+CH3COO]-

559.12142

235.4

[M+Na-2H]-

521.08224

213.9

[M]+

500.10702

233.0

[M]-

500.10812

233.0

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

617697-09-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe