PubChemLite - 617698-65-4 (C26H28N2O5S2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C=C/2\C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCCOC)C4=CC=CS4

InChI

InChI=1S/C26H28N2O5S2/c1-4-5-12-32-19-10-8-18(9-11-19)16-21-24(29)28-23(20-7-6-15-34-20)22(17(2)27-26(28)35-21)25(30)33-14-13-31-3/h6-11,15-16,23H,4-5,12-14H2,1-3H3/b21-16+

InChIKey

MOIWEDPKQGLUIJ-LTGZKZEYSA-N

Compound name

2-methoxyethyl (2E)-2-[(4-butoxyphenyl)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]+	513.15128	223.8
[M+Na]+	535.13322	233.9
[M-H]-	511.13672	233.2
[M+NH4]+	530.17782	233.8
[M+K]+	551.10716	227.3
[M+H-H2O]+	495.14126	216.5
[M+HCOO]-	557.14220	236.3
[M+CH3COO]-	571.15785	237.5
[M+Na-2H]-	533.11867	218.5
[M]+	512.14345	237.2
[M]-	512.14455	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.15128

223.8

[M+Na]+

535.13322

233.9

[M-H]-

511.13672

233.2

[M+NH4]+

530.17782

233.8

[M+K]+

551.10716

227.3

[M+H-H2O]+

495.14126

216.5

[M+HCOO]-

557.14220

236.3

[M+CH3COO]-

571.15785

237.5

[M+Na-2H]-

533.11867

218.5

[M]+

512.14345

237.2

[M]-

512.14455

237.2

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

617698-65-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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