CID 16653

Molinate

Structural Information

Molecular Formula
C9H17NOS
SMILES
CCSC(=O)N1CCCCCC1
InChI
InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
InChIKey
DEDOPGXGGQYYMW-UHFFFAOYSA-N
Compound name
S-ethyl azepane-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

159
References

27328
Patents

187.10309 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.11037 140.0
[M+Na]+ 210.09231 147.7
[M+NH4]+ 205.13691 147.7
[M+K]+ 226.06625 141.9
[M-H]- 186.09581 140.9
[M+Na-2H]- 208.07776 143.8
[M]+ 187.10254 141.6
[M]- 187.10364 141.6
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