PubChemLite - 617698-60-9 (C25H26N2O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N2O4S2/c1-15(2)18-9-7-17(8-10-18)14-20-23(28)27-22(19-6-5-13-32-19)21(16(3)26-25(27)33-20)24(29)31-12-11-30-4/h5-10,13-15,22H,11-12H2,1-4H3/b20-14+

InChIKey

UBUIFOXQFUSECN-XSFVSMFZSA-N

Compound name

2-methoxyethyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-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]+	483.14068	216.7
[M+Na]+	505.12262	227.4
[M-H]-	481.12612	226.4
[M+NH4]+	500.16722	228.0
[M+K]+	521.09656	220.8
[M+H-H2O]+	465.13066	210.0
[M+HCOO]-	527.13160	228.3
[M+CH3COO]-	541.14725	226.1
[M+Na-2H]-	503.10807	210.7
[M]+	482.13285	228.1
[M]-	482.13395	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.14068

216.7

[M+Na]+

505.12262

227.4

[M-H]-

481.12612

226.4

[M+NH4]+

500.16722

228.0

[M+K]+

521.09656

220.8

[M+H-H2O]+

465.13066

210.0

[M+HCOO]-

527.13160

228.3

[M+CH3COO]-

541.14725

226.1

[M+Na-2H]-

503.10807

210.7

[M]+

482.13285

228.1

[M]-

482.13395

228.1

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

617698-60-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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