CID 3088005

116850-60-3

Structural Information

Molecular Formula

C₁₀H₁₁N₃OS

SMILES

CN1C(=NN=C1S(=O)C)C2=CC=CC=C2

InChI

InChI=1S/C10H11N3OS/c1-13-9(8-6-4-3-5-7-8)11-12-10(13)15(2)14/h3-7H,1-2H3

InChIKey

LXHVERNYCANDQP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 221.06229 Da
Monoisotopic Mass: 0.5
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]+	222.06957	145.9
[M+Na]+	244.05151	156.9
[M-H]-	220.05501	150.0
[M+NH4]+	239.09611	163.1
[M+K]+	260.02545	153.3
[M+H-H2O]+	204.05955	138.2
[M+HCOO]-	266.06049	163.0
[M+CH3COO]-	280.07614	159.1
[M+Na-2H]-	242.03696	147.5
[M]+	221.06174	149.3
[M]-	221.06284	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe