CID 5139

S-ethylisothiourea

Structural Information

Molecular Formula
C3H8N2S
SMILES
CCSC(=N)N
InChI
InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
InChIKey
VFIZBHJTOHUOEK-UHFFFAOYSA-N
Compound name
ethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

85
References

1949
Patents

104.04082 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.04810 119.7
[M+Na]+ 127.03004 127.9
[M+NH4]+ 122.07464 128.2
[M+K]+ 143.00398 121.5
[M-H]- 103.03354 120.4
[M+Na-2H]- 125.01549 123.0
[M]+ 104.04027 121.1
[M]- 104.04137 121.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe