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 144.2
[M-H]- 197.02125 140.3
[M+NH4]+ 216.06235 156.6
[M+K]+ 236.99169 138.8
[M+H-H2O]+ 181.02579 131.3
[M+HCOO]- 243.02673 151.6
[M+CH3COO]- 257.04238 185.3
[M+Na-2H]- 219.00320 139.8
[M]+ 198.02798 136.2
[M]- 198.02908 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.