CID 5020505

92696-66-7

Structural Information

Molecular Formula

C₁₂H₁₄ClN₃S

SMILES

CCCCN1C(=NNC1=S)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C12H14ClN3S/c1-2-3-7-16-11(14-15-12(16)17)9-5-4-6-10(13)8-9/h4-6,8H,2-3,7H2,1H3,(H,15,17)

InChIKey

UZZVSLCBVYKWJP-UHFFFAOYSA-N

Compound name

4-butyl-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 267.0597 Da
Monoisotopic Mass: 3.5
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]+	268.06698	157.7
[M+Na]+	290.04892	169.1
[M-H]-	266.05242	159.9
[M+NH4]+	285.09352	173.5
[M+K]+	306.02286	161.6
[M+H-H2O]+	250.05696	150.3
[M+HCOO]-	312.05790	168.5
[M+CH3COO]-	326.07355	169.3
[M+Na-2H]-	288.03437	157.5
[M]+	267.05915	161.0
[M]-	267.06025	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe