CID 3087997

116850-48-7

Structural Information

Molecular Formula

C₁₁H₁₃N₃OS

SMILES

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

InChI

InChI=1S/C11H13N3OS/c1-3-16(15)11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3

InChIKey

JUJXNKZIVWCWOZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 235.07793 Da
Monoisotopic Mass: 0.8
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]+	236.08521	150.3
[M+Na]+	258.06715	160.8
[M-H]-	234.07065	154.2
[M+NH4]+	253.11175	166.9
[M+K]+	274.04109	157.0
[M+H-H2O]+	218.07519	142.4
[M+HCOO]-	280.07613	167.1
[M+CH3COO]-	294.09178	189.2
[M+Na-2H]-	256.05260	151.4
[M]+	235.07738	154.0
[M]-	235.07848	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe