CID 3053046

69466-88-2

Structural Information

Molecular Formula

C₁₆H₁₁Cl₂N₃S

SMILES

CSC1=NC(=C(N=N1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H11Cl2N3S/c1-22-16-19-14(10-2-6-12(17)7-3-10)15(20-21-16)11-4-8-13(18)9-5-11/h2-9H,1H3

InChIKey

FQMZGTBMIZKLPL-UHFFFAOYSA-N

Compound name

5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 347.00507 Da
Monoisotopic Mass: 4.6
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]+	348.01235	172.5
[M+Na]+	369.99429	184.5
[M-H]-	345.99779	178.0
[M+NH4]+	365.03889	183.8
[M+K]+	385.96823	175.7
[M+H-H2O]+	330.00233	163.1
[M+HCOO]-	392.00327	178.6
[M+CH3COO]-	406.01892	183.1
[M+Na-2H]-	367.97974	174.9
[M]+	347.00452	177.7
[M]-	347.00562	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe