CID 135483690

437717-43-6

Structural Information

Molecular Formula

C₁₇H₂₀N₄O₅S

SMILES

CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)O)OCC)C

InChI

InChI=1S/C17H20N4O5S/c1-4-6-14-18-10(3)15-17(22)19-16(20-21(14)15)12-9-11(27(23,24)25)7-8-13(12)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,22)(H,23,24,25)

InChIKey

XTMCEBZOWCIYQF-UHFFFAOYSA-N

Compound name

4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 55
Patents: 392.11545 Da
Monoisotopic Mass: 1.9
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]+	393.122726	192.8
[M+Na]+	415.104668	205.0
[M-H]-	391.108174	194.7
[M+NH4]+	410.149273	201.6
[M+K]+	431.078608	198.5
[M+H-H2O]+	375.112710	185.1
[M+HCOO]-	437.113651	204.5
[M+CH3COO]-	451.129301	214.4
[M+Na-2H]-	413.090116	194.0
[M]+	392.11490142	201.2
[M]-	392.11599858	201.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe