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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03107 143.2
[M+Na]+ 246.01301 154.1
[M-H]- 222.01651 150.4
[M+NH4]+ 241.05761 163.2
[M+K]+ 261.98695 148.6
[M+H-H2O]+ 206.02105 136.5
[M+HCOO]- 268.02199 161.0
[M+CH3COO]- 282.03764 156.9
[M+Na-2H]- 243.99846 145.2
[M]+ 223.02324 144.7
[M]- 223.02434 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.