CID 6543

Azidithion

Structural Information

Molecular Formula

C₆H₁₂N₅O₂PS₂

SMILES

COP(=S)(OC)SCC1=NC(=NC(=N1)N)N

InChI

InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11)

InChIKey

SUYHYHLFUHHVJQ-UHFFFAOYSA-N

Compound name

6-(dimethoxyphosphinothioylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4
References: 6078
Patents: 281.017 Da
Monoisotopic Mass: 0.5
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]+	282.024276	152.0
[M+Na]+	304.006218	160.0
[M-H]-	280.009724	149.7
[M+NH4]+	299.050823	164.2
[M+K]+	319.980158	155.3
[M+H-H2O]+	264.014260	141.8
[M+HCOO]-	326.015201	168.0
[M+CH3COO]-	340.030851	200.4
[M+Na-2H]-	301.991666	151.6
[M]+	281.01645142	153.9
[M]-	281.01754858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe