CID 854389

1,1-diethylthiourea

Structural Information

Molecular Formula
C5H12N2S
SMILES
CCN(CC)C(=S)N
InChI
InChI=1S/C5H12N2S/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
InChIKey
CNLHIRFQKMVKPX-UHFFFAOYSA-N
Compound name
1,1-diethylthiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

4899
Patents

132.07211 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.07939 128.2
[M+Na]+ 155.06133 134.3
[M-H]- 131.06483 129.6
[M+NH4]+ 150.10593 150.4
[M+K]+ 171.03527 133.9
[M+H-H2O]+ 115.06937 122.5
[M+HCOO]- 177.07031 147.5
[M+CH3COO]- 191.08596 179.7
[M+Na-2H]- 153.04678 129.7
[M]+ 132.07156 128.2
[M]- 132.07266 128.2
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