CID 1982058

578755-91-6

Structural Information

Molecular Formula

C₁₇H₁₈N₆O₃S₂

SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=NC=C3

InChI

InChI=1S/C17H18N6O3S2/c1-2-23-16(12-7-9-19-10-8-12)21-22-17(23)27-11-15(24)20-13-3-5-14(6-4-13)28(18,25)26/h3-10H,2,11H2,1H3,(H,20,24)(H2,18,25,26)

InChIKey

PXTBFFZUTNFNSC-UHFFFAOYSA-N

Compound name

2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 418.0882 Da
Monoisotopic Mass: 0.6
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]+	419.095476	194.2
[M+Na]+	441.077418	202.8
[M-H]-	417.080924	199.0
[M+NH4]+	436.122023	200.8
[M+K]+	457.051358	195.1
[M+H-H2O]+	401.085460	185.3
[M+HCOO]-	463.086401	204.4
[M+CH3COO]-	477.102051	222.9
[M+Na-2H]-	439.062866	195.5
[M]+	418.08765142	197.2
[M]-	418.08874858	197.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.