CID 702150

175276-75-2

Structural Information

Molecular Formula

C₁₃H₁₇N₃S

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)N2C

InChI

InChI=1S/C13H17N3S/c1-13(2,3)10-7-5-9(6-8-10)11-14-15-12(17)16(11)4/h5-8H,1-4H3,(H,15,17)

InChIKey

WBHKPLKLHZOBRB-UHFFFAOYSA-N

Compound name

3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 32
Patents: 247.11432 Da
Monoisotopic Mass: 3.3
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]+	248.12160	159.3
[M+Na]+	270.10354	172.5
[M+NH4]+	265.14814	166.8
[M+K]+	286.07748	165.9
[M-H]-	246.10704	161.0
[M+Na-2H]-	268.08899	165.5
[M]+	247.11377	162.2
[M]-	247.11487	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe