PubChemLite - 617694-27-6 (C25H28N4O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=NC=C4)S2)OC

InChI

InChI=1S/C25H28N4O3S/c1-3-4-5-6-7-8-15-32-20-10-9-18(16-21(20)31-2)17-22-24(30)29-25(33-22)27-23(28-29)19-11-13-26-14-12-19/h9-14,16-17H,3-8,15H2,1-2H3/b22-17-

InChIKey

RUTAVLJHNHFILL-XLNRJJMWSA-N

Compound name

(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

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]+	465.19548	214.0
[M+Na]+	487.17742	224.4
[M-H]-	463.18092	220.9
[M+NH4]+	482.22202	222.7
[M+K]+	503.15136	216.8
[M+H-H2O]+	447.18546	203.9
[M+HCOO]-	509.18640	229.7
[M+CH3COO]-	523.20205	222.8
[M+Na-2H]-	485.16287	210.4
[M]+	464.18765	224.9
[M]-	464.18875	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.19548

214.0

[M+Na]+

487.17742

224.4

[M-H]-

463.18092

220.9

[M+NH4]+

482.22202

222.7

[M+K]+

503.15136

216.8

[M+H-H2O]+

447.18546

203.9

[M+HCOO]-

509.18640

229.7

[M+CH3COO]-

523.20205

222.8

[M+Na-2H]-

485.16287

210.4

[M]+

464.18765

224.9

[M]-

464.18875

224.9

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

617694-27-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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