CID 521491

54230-59-0

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂S

SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C=NC=N2)C

InChI

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

InChIKey

XNKYPZJMRHXJJQ-UHFFFAOYSA-N

Compound name

1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 60
Patents: 251.07285 Da
Monoisotopic Mass: 2.3
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]+	252.080126	155.3
[M+Na]+	274.062068	167.3
[M-H]-	250.065574	159.8
[M+NH4]+	269.106673	171.5
[M+K]+	290.036008	163.3
[M+H-H2O]+	234.070110	148.0
[M+HCOO]-	296.071051	171.8
[M+CH3COO]-	310.086701	191.2
[M+Na-2H]-	272.047516	157.5
[M]+	251.07230142	160.1
[M]-	251.07339858	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe