CID 3087355

Brn 5045061

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃S

SMILES

CCN1C(=S)N(C(=N1)C2=CC=C(C=C2)Cl)C

InChI

InChI=1S/C11H12ClN3S/c1-3-15-11(16)14(2)10(13-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3

InChIKey

HAPBZVDUNLZWPE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 253.04405 Da
Monoisotopic Mass: 2.8
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]+	254.05133	153.1
[M+Na]+	276.03327	166.3
[M-H]-	252.03677	157.3
[M+NH4]+	271.07787	170.5
[M+K]+	292.00721	159.9
[M+H-H2O]+	236.04131	146.0
[M+HCOO]-	298.04225	165.8
[M+CH3COO]-	312.05790	166.3
[M+Na-2H]-	274.01872	153.1
[M]+	253.04350	158.4
[M]-	253.04460	158.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.