CID 3073974

154106-14-6

Structural Information

Molecular Formula

C₁₀H₁₁N₃O₂S

SMILES

CN1C(=NC(=N1)S(=O)(=O)C)C2=CC=CC=C2

InChI

InChI=1S/C10H11N3O2S/c1-13-9(8-6-4-3-5-7-8)11-10(12-13)16(2,14)15/h3-7H,1-2H3

InChIKey

FOOBWIHZRUMZLC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.0572 Da
Monoisotopic Mass: 1.2
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]+	238.06448	151.1
[M+Na]+	260.04642	162.7
[M-H]-	236.04992	155.3
[M+NH4]+	255.09102	167.6
[M+K]+	276.02036	158.9
[M+H-H2O]+	220.05446	143.7
[M+HCOO]-	282.05540	167.9
[M+CH3COO]-	296.07105	187.0
[M+Na-2H]-	258.03187	154.4
[M]+	237.05665	155.1
[M]-	237.05775	155.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.