CID 3066602

Brn 6730267

Structural Information

Molecular Formula

C₁₂H₁₄ClN₃S

SMILES

CCCN1C(=NN(C1=S)C)C2=CC=C(C=C2)Cl

InChI

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

InChIKey

AHIVHVFEZKDSJY-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-2-methyl-4-propyl-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 267.0597 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]+	268.06698	157.5
[M+Na]+	290.04892	170.3
[M-H]-	266.05242	161.5
[M+NH4]+	285.09352	174.3
[M+K]+	306.02286	163.6
[M+H-H2O]+	250.05696	150.1
[M+HCOO]-	312.05790	169.8
[M+CH3COO]-	326.07355	170.2
[M+Na-2H]-	288.03437	157.0
[M]+	267.05915	163.1
[M]-	267.06025	163.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.