CID 3088014

116850-69-2

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₃S

SMILES

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

InChI

InChI=1S/C11H13N3O3S/c1-14-10(12-13-11(14)18(3,15)16)8-4-6-9(17-2)7-5-8/h4-7H,1-3H3

InChIKey

GNHBSIFYQATKHI-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 267.06775 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]+	268.075026	158.6
[M+Na]+	290.056968	170.3
[M-H]-	266.060474	163.0
[M+NH4]+	285.101573	174.0
[M+K]+	306.030908	166.8
[M+H-H2O]+	250.065010	151.1
[M+HCOO]-	312.065951	175.2
[M+CH3COO]-	326.081601	193.3
[M+Na-2H]-	288.042416	160.9
[M]+	267.06720142	164.6
[M]-	267.06829858	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.