CID 2060238

Akos001657999

Structural Information

Molecular Formula

C₁₇H₁₇N₃O₃S

SMILES

CCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=O)C(=N3)C)S2

InChI

InChI=1S/C17H17N3O3S/c1-3-4-9-23-13-8-6-5-7-12(13)10-14-16(22)20-17(24-14)18-15(21)11(2)19-20/h5-8,10H,3-4,9H2,1-2H3/b14-10+

InChIKey

BULKBXDDKBNWSV-GXDHUFHOSA-N

Compound name

(2E)-2-[(2-butoxyphenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 343.09906 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

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]+	344.106336	179.2
[M+Na]+	366.088278	192.4
[M-H]-	342.091784	184.6
[M+NH4]+	361.132883	192.9
[M+K]+	382.062218	185.7
[M+H-H2O]+	326.096320	170.7
[M+HCOO]-	388.097261	196.8
[M+CH3COO]-	402.112911	209.1
[M+Na-2H]-	364.073726	180.4
[M]+	343.09851142	188.1
[M]-	343.09960858	188.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.