CID 3049027

Thiuret, n(sup 3)-p-tolyl-, monohydriodide

Structural Information

Molecular Formula

C₉H₉N₃S₂

SMILES

CC1=CC=C(C=C1)N=C2N=C(SS2)N

InChI

InChI=1S/C9H9N3S2/c1-6-2-4-7(5-3-6)11-9-12-8(10)13-14-9/h2-5H,1H3,(H2,10,11,12)

InChIKey

HINZJQULXLYPKN-UHFFFAOYSA-N

Compound name

5-(4-methylphenyl)imino-1,2,4-dithiazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.02379 Da
Monoisotopic Mass: 2.2
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]+	224.03107	143.8
[M+Na]+	246.01301	155.6
[M+NH4]+	241.05761	153.4
[M+K]+	261.98695	146.7
[M-H]-	222.01651	149.2
[M+Na-2H]-	243.99846	151.4
[M]+	223.02324	147.9
[M]-	223.02434	147.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.