CID 449127

57295-49-5

Structural Information

Molecular Formula

C₉H₈ClN₃S

SMILES

CSC1=NNC(=N1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)

InChIKey

YXVAYMRODBYXIQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 225.01274 Da
Monoisotopic Mass: 3.1
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]+	226.02002	144.3
[M+Na]+	248.00196	155.9
[M-H]-	224.00546	146.7
[M+NH4]+	243.04656	161.5
[M+K]+	263.97590	149.8
[M+H-H2O]+	208.01000	137.2
[M+HCOO]-	270.01094	156.0
[M+CH3COO]-	284.02659	156.9
[M+Na-2H]-	245.98741	146.4
[M]+	225.01219	146.9
[M]-	225.01329	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe