PubChemLite - 624726-61-0 (C29H25ClN2O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC(=C(C=C3)OC)OC)C(=O)/C(=C\C4=CC=C(O4)C5=CC=CC=C5Cl)/S2)C

InChI

InChI=1S/C29H25ClN2O6S/c1-5-37-28(34)25-16(2)31-29-32(26(25)17-10-12-22(35-3)23(14-17)36-4)27(33)24(39-29)15-18-11-13-21(38-18)19-8-6-7-9-20(19)30/h6-15,26H,5H2,1-4H3/b24-15+

InChIKey

JLMXLQUVOMQMRW-BUVRLJJBSA-N

Compound name

ethyl (2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-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]+	565.11948	237.4
[M+Na]+	587.10142	249.8
[M-H]-	563.10492	252.0
[M+NH4]+	582.14602	244.3
[M+K]+	603.07536	244.7
[M+H-H2O]+	547.10946	229.0
[M+HCOO]-	609.11040	249.5
[M+CH3COO]-	623.12605	246.8
[M+Na-2H]-	585.08687	231.2
[M]+	564.11165	253.3
[M]-	564.11275	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.11948

237.4

[M+Na]+

587.10142

249.8

[M-H]-

563.10492

252.0

[M+NH4]+

582.14602

244.3

[M+K]+

603.07536

244.7

[M+H-H2O]+

547.10946

229.0

[M+HCOO]-

609.11040

249.5

[M+CH3COO]-

623.12605

246.8

[M+Na-2H]-

585.08687

231.2

[M]+

564.11165

253.3

[M]-

564.11275

253.3

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

624726-61-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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