CID 21982

5759-58-0

Structural Information

Molecular Formula

C₆H₉N₃S₃

SMILES

CSC1=NC(=NC(=N1)SC)SC

InChI

InChI=1S/C6H9N3S3/c1-10-4-7-5(11-2)9-6(8-4)12-3/h1-3H3

InChIKey

KMWQATAKCGOGFB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 28
Patents: 218.99586 Da
Monoisotopic Mass: 2.5
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]+	220.00314	136.3
[M+Na]+	241.98508	147.3
[M-H]-	217.98858	135.9
[M+NH4]+	237.02968	152.0
[M+K]+	257.95902	140.8
[M+H-H2O]+	201.99312	130.0
[M+HCOO]-	263.99406	141.1
[M+CH3COO]-	278.00971	187.3
[M+Na-2H]-	239.97053	136.8
[M]+	218.99531	139.1
[M]-	218.99641	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe