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]+ 145.079386 131.0
[M+Na]+ 167.061328 137.3
[M-H]- 143.064834 132.2
[M+NH4]+ 162.105933 152.8
[M+K]+ 183.035268 135.5
[M+H-H2O]+ 127.069370 125.2
[M+HCOO]- 189.070311 151.2
[M+CH3COO]- 203.085961 180.3
[M+Na-2H]- 165.046776 133.2
[M]+ 144.07156142 131.2
[M]- 144.07265858 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.