CID 3086777

N-allyl-s-ethylisothiuronium iodide

Structural Information

Molecular Formula
C6H12N2S
SMILES
CCSC(=NCC=C)N
InChI
InChI=1S/C6H12N2S/c1-3-5-8-6(7)9-4-2/h3H,1,4-5H2,2H3,(H2,7,8)
InChIKey
WYXPSPHVEQTFFC-UHFFFAOYSA-N
Compound name
ethyl N'-prop-2-enylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

144.07211 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.07939 131.0
[M+Na]+ 167.06133 137.3
[M-H]- 143.06483 132.2
[M+NH4]+ 162.10593 152.8
[M+K]+ 183.03527 135.5
[M+H-H2O]+ 127.06937 125.2
[M+HCOO]- 189.07031 151.2
[M+CH3COO]- 203.08596 180.3
[M+Na-2H]- 165.04678 133.2
[M]+ 144.07156 131.2
[M]- 144.07266 131.2
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.