CID 161751

Rhonite

Structural Information

Molecular Formula
C9H17NOS
SMILES
CCSC(=O)NC1CCCCC1
InChI
InChI=1S/C9H17NOS/c1-2-12-9(11)10-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,10,11)
InChIKey
PUNUCLJJWUUKFB-UHFFFAOYSA-N
Compound name
S-ethyl N-cyclohexylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

110
Patents

187.10309 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.11037 142.2
[M+Na]+ 210.09231 145.9
[M-H]- 186.09581 144.7
[M+NH4]+ 205.13691 161.9
[M+K]+ 226.06625 144.0
[M+H-H2O]+ 170.10035 136.2
[M+HCOO]- 232.10129 157.5
[M+CH3COO]- 246.11694 181.7
[M+Na-2H]- 208.07776 143.4
[M]+ 187.10254 139.2
[M]- 187.10364 139.2
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