CID 437279

Phenylthiomethylisothiuronium iodide

Structural Information

Molecular Formula
C8H10N2S2
SMILES
C1=CC=C(C=C1)SCSC(=N)N
InChI
InChI=1S/C8H10N2S2/c9-8(10)12-6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)
InChIKey
IFGPLDQCNORXOM-UHFFFAOYSA-N
Compound name
phenylsulfanylmethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.02853 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03581 137.8
[M+Na]+ 221.01775 147.3
[M+NH4]+ 216.06235 147.0
[M+K]+ 236.99169 137.7
[M-H]- 197.02125 141.3
[M+Na-2H]- 219.00320 143.5
[M]+ 198.02798 140.9
[M]- 198.02908 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.