CID 3087994

116850-45-4

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂S

SMILES

CCS(=O)(=O)C1=NN=C(N1C)C2=CC=CC=C2

InChI

InChI=1S/C11H13N3O2S/c1-3-17(15,16)11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3

InChIKey

KGRKSAKMQXDVHO-UHFFFAOYSA-N

Compound name

3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 251.07285 Da
Monoisotopic Mass: 1.0
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]+	252.08013	155.5
[M+Na]+	274.06207	166.7
[M-H]-	250.06557	159.5
[M+NH4]+	269.10667	171.4
[M+K]+	290.03601	162.6
[M+H-H2O]+	234.07011	147.9
[M+HCOO]-	296.07105	172.0
[M+CH3COO]-	310.08670	190.0
[M+Na-2H]-	272.04752	158.3
[M]+	251.07230	159.8
[M]-	251.07340	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe