CID 206796

28735-33-3

Structural Information

Molecular Formula

C₁₆H₁₃N₃S

SMILES

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

InChI

InChI=1S/C16H13N3S/c1-20-16-17-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11H,1H3

InChIKey

QJBICCUQQDXOQB-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-5,6-diphenyl-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 9
Patents: 279.083 Da
Monoisotopic Mass: 3.4
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]+	280.09028	161.8
[M+Na]+	302.07222	180.0
[M+NH4]+	297.11682	171.1
[M+K]+	318.04616	168.3
[M-H]-	278.07572	168.5
[M+Na-2H]-	300.05767	174.6
[M]+	279.08245	167.1
[M]-	279.08355	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe