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]+ 199.035806 137.8
[M+Na]+ 221.017748 144.2
[M-H]- 197.021254 140.3
[M+NH4]+ 216.062353 156.6
[M+K]+ 236.991688 138.8
[M+H-H2O]+ 181.025790 131.3
[M+HCOO]- 243.026731 151.6
[M+CH3COO]- 257.042381 185.3
[M+Na-2H]- 219.003196 139.8
[M]+ 198.02798142 136.2
[M]- 198.02907858 136.2
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.