CID 1810728

1-octyl-2-thiourea

Structural Information

Molecular Formula
C9H20N2S
SMILES
CCCCCCCCNC(=S)N
InChI
InChI=1S/C9H20N2S/c1-2-3-4-5-6-7-8-11-9(10)12/h2-8H2,1H3,(H3,10,11,12)
InChIKey
QAKUNEDFMJPMGO-UHFFFAOYSA-N
Compound name
octylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

188.13472 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.14200 145.4
[M+Na]+ 211.12394 152.4
[M+NH4]+ 206.16854 152.9
[M+K]+ 227.09788 144.6
[M-H]- 187.12744 145.8
[M+Na-2H]- 209.10939 147.2
[M]+ 188.13417 146.6
[M]- 188.13527 146.6
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