CID 98541

28735-27-5

Structural Information

Molecular Formula

C₁₀H₉N₃S

SMILES

CSC1=NC(=CN=N1)C2=CC=CC=C2

InChI

InChI=1S/C10H9N3S/c1-14-10-12-9(7-11-13-10)8-5-3-2-4-6-8/h2-7H,1H3

InChIKey

MAPCYWNEYALWSN-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-5-phenyl-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 39
Patents: 203.05171 Da
Monoisotopic Mass: 1.7
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]+	204.05899	140.7
[M+Na]+	226.04093	150.9
[M-H]-	202.04443	143.9
[M+NH4]+	221.08553	156.5
[M+K]+	242.01487	146.2
[M+H-H2O]+	186.04897	132.3
[M+HCOO]-	248.04991	157.5
[M+CH3COO]-	262.06556	153.5
[M+Na-2H]-	224.02638	147.0
[M]+	203.05116	142.4
[M]-	203.05226	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe