CID 726096

23711-34-4

Structural Information

Molecular Formula

C₁₄H₁₀ClN₃S

SMILES

C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CC=C3Cl

InChI

InChI=1S/C14H10ClN3S/c15-12-9-5-4-8-11(12)13-16-17-14(19)18(13)10-6-2-1-3-7-10/h1-9H,(H,17,19)

InChIKey

DXGQKQYLXHGLRJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 287.02838 Da
Monoisotopic Mass: 3.8
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]+	288.03566	161.6
[M+Na]+	310.01760	173.8
[M-H]-	286.02110	167.2
[M+NH4]+	305.06220	176.1
[M+K]+	325.99154	165.1
[M+H-H2O]+	270.02564	153.4
[M+HCOO]-	332.02658	173.3
[M+CH3COO]-	346.04223	173.4
[M+Na-2H]-	308.00305	162.8
[M]+	287.02783	163.4
[M]-	287.02893	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe